Molecule SMILES: [O-]C(=O)C1OC11C[NH2+]C1
Rotational constants A, B, C (GHz): 4.28381, 1.12717, 1.00297
Dipole moment mu (Debye): 5.3381
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1167.5096
Zero-point vibrational energy (Hartree): 0.125004
Internal energy at 0 K (Hartree): -475.030092
Internal energy at 298.15 K (Hartree): -475.022081
Enthalpy at 298.15 K (Hartree): -475.021136
Free energy at 298.15 K (Hartree): -475.062995
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1579.2663330071
Atomization energy at 298.15 K (kcal/mol): -1588.4593398571
Atomization enthalpy at 298.15 K (kcal/mol): -1597.3486323511
Atomization free energy at 298.15 K (kcal/mol): -1469.8946518521