Molecule SMILES: C[NH2+]C1(COC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.00829, 1.64239, 1.16973
Dipole moment mu (Debye): 4.6995
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1109.8855
Zero-point vibrational energy (Hartree): 0.147551
Internal energy at 0 K (Hartree): -476.219802
Internal energy at 298.15 K (Hartree): -476.210857
Enthalpy at 298.15 K (Hartree): -476.209913
Free energy at 298.15 K (Hartree): -476.254076
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1697.9684454831
Atomization energy at 298.15 K (kcal/mol): -1708.352464415
Atomization enthalpy at 298.15 K (kcal/mol): -1718.428376428
Atomization free energy at 298.15 K (kcal/mol): -1576.086117395