Molecule SMILES: OCCC1C2NC2C1O
Rotational constants A, B, C (GHz): 3.2462, 0.98801, 0.88215
Dipole moment mu (Debye): 3.4136
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1362.7376
Zero-point vibrational energy (Hartree): 0.171294
Internal energy at 0 K (Hartree): -440.228085
Internal energy at 298.15 K (Hartree): -440.219078
Enthalpy at 298.15 K (Hartree): -440.218134
Free energy at 298.15 K (Hartree): -440.262239
Heat capacity at 298.15 K (cal/mol K): 33.972
Atomization energy at 0 K (kcal/mol): -1839.4993353791
Atomization energy at 298.15 K (kcal/mol): -1851.6221817501
Atomization enthalpy at 298.15 K (kcal/mol): -1862.884085773
Atomization free energy at 298.15 K (kcal/mol): -1704.4267681111