Molecule SMILES: [O-]C(=O)C[NH2+]C1COC1
Rotational constants A, B, C (GHz): 3.66385, 0.89023, 0.82665
Dipole moment mu (Debye): 5.124
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1399.0376
Zero-point vibrational energy (Hartree): 0.147985
Internal energy at 0 K (Hartree): -476.217231
Internal energy at 298.15 K (Hartree): -476.208349
Enthalpy at 298.15 K (Hartree): -476.207405
Free energy at 298.15 K (Hartree): -476.253147
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1696.3551198441
Atomization energy at 298.15 K (kcal/mol): -1706.778671843
Atomization enthalpy at 298.15 K (kcal/mol): -1716.854583856
Atomization free energy at 298.15 K (kcal/mol): -1575.5031615341