Molecule SMILES: COC1C2NC2CC1O
Rotational constants A, B, C (GHz): 2.82227, 1.45156, 1.21828
Dipole moment mu (Debye): 2.8773
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1101.7661
Zero-point vibrational energy (Hartree): 0.172316
Internal energy at 0 K (Hartree): -440.257079
Internal energy at 298.15 K (Hartree): -440.248762
Enthalpy at 298.15 K (Hartree): -440.247818
Free energy at 298.15 K (Hartree): -440.289736
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1857.693331325
Atomization energy at 298.15 K (kcal/mol): -1870.249158906
Atomization enthalpy at 298.15 K (kcal/mol): -1881.511062929
Atomization free energy at 298.15 K (kcal/mol): -1721.681383084