Molecule SMILES: [O-]C(=O)C12CC1C[NH2+]C2
Rotational constants A, B, C (GHz): 2.89264, 1.46178, 1.18435
Dipole moment mu (Debye): 4.9894
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1068.6303
Zero-point vibrational energy (Hartree): 0.150043
Internal energy at 0 K (Hartree): -439.1033
Internal energy at 298.15 K (Hartree): -439.0955
Enthalpy at 298.15 K (Hartree): -439.094555
Free energy at 298.15 K (Hartree): -439.136039
Heat capacity at 298.15 K (cal/mol K): 29.993
Atomization energy at 0 K (kcal/mol): -1761.5382447281
Atomization energy at 298.15 K (kcal/mol): -1772.641388974
Atomization enthalpy at 298.15 K (kcal/mol): -1782.716673478
Atomization free energy at 298.15 K (kcal/mol): -1638.948713997