Molecule SMILES: [O-]C(=O)C[NH2+]CC1CO1
Rotational constants A, B, C (GHz): 5.1746, 0.65402, 0.6382
Dipole moment mu (Debye): 4.4489
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1722.8779
Zero-point vibrational energy (Hartree): 0.147376
Internal energy at 0 K (Hartree): -476.221042
Internal energy at 298.15 K (Hartree): -476.211955
Enthalpy at 298.15 K (Hartree): -476.21101
Free energy at 298.15 K (Hartree): -476.256626
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1698.7465566431
Atomization energy at 298.15 K (kcal/mol): -1709.041469297
Atomization enthalpy at 298.15 K (kcal/mol): -1719.116753801
Atomization free energy at 298.15 K (kcal/mol): -1577.686265345