Molecule SMILES: N=C1CC(=O)OCCO1
Rotational constants A, B, C (GHz): 2.32313, 1.68909, 1.07193
Dipole moment mu (Debye): 4.771
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1082.1496
Zero-point vibrational energy (Hartree): 0.125463
Internal energy at 0 K (Hartree): -475.055986
Internal energy at 298.15 K (Hartree): -475.048211
Enthalpy at 298.15 K (Hartree): -475.047267
Free energy at 298.15 K (Hartree): -475.088892
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1595.5150510531
Atomization energy at 298.15 K (kcal/mol): -1604.856150027
Atomization enthalpy at 298.15 K (kcal/mol): -1613.74607003
Atomization free energy at 298.15 K (kcal/mol): -1486.145252425