Molecule SMILES: OCC1C[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 2.33947, 1.2783, 1.00038
Dipole moment mu (Debye): 3.832
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1214.614
Zero-point vibrational energy (Hartree): 0.148268
Internal energy at 0 K (Hartree): -476.228234
Internal energy at 298.15 K (Hartree): -476.21931
Enthalpy at 298.15 K (Hartree): -476.218365
Free energy at 298.15 K (Hartree): -476.262678
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1703.2596013711
Atomization energy at 298.15 K (kcal/mol): -1713.6567979921
Atomization enthalpy at 298.15 K (kcal/mol): -1723.732082496
Atomization free energy at 298.15 K (kcal/mol): -1581.483949813