Molecule SMILES: C[NH2+]C1COC1C([O-])=O
Rotational constants A, B, C (GHz): 2.39877, 1.35057, 0.93744
Dipole moment mu (Debye): 6.5283
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1245.6532
Zero-point vibrational energy (Hartree): 0.147531
Internal energy at 0 K (Hartree): -476.217246
Internal energy at 298.15 K (Hartree): -476.208277
Enthalpy at 298.15 K (Hartree): -476.207332
Free energy at 298.15 K (Hartree): -476.252057
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1696.3645324791
Atomization energy at 298.15 K (kcal/mol): -1706.7334911951
Atomization enthalpy at 298.15 K (kcal/mol): -1716.8087756991
Atomization free energy at 298.15 K (kcal/mol): -1574.819176724