Molecule SMILES: OCC(O)C1NC1CO
Rotational constants A, B, C (GHz): 3.40227, 0.77776, 0.72047
Dipole moment mu (Debye): 3.3036
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1603.0832
Zero-point vibrational energy (Hartree): 0.16991
Internal energy at 0 K (Hartree): -477.374532
Internal energy at 298.15 K (Hartree): -477.364321
Enthalpy at 298.15 K (Hartree): -477.363377
Free energy at 298.15 K (Hartree): -477.411365
Heat capacity at 298.15 K (cal/mol K): 36.638
Atomization energy at 0 K (kcal/mol): -1794.720293139
Atomization energy at 298.15 K (kcal/mol): -1806.086991165
Atomization enthalpy at 298.15 K (kcal/mol): -1817.348895188
Atomization free energy at 298.15 K (kcal/mol): -1661.07279881