Molecule SMILES: COC1(C)C2NC1C2O
Rotational constants A, B, C (GHz): 2.88712, 1.43463, 1.15315
Dipole moment mu (Debye): 2.276
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1123.8197
Zero-point vibrational energy (Hartree): 0.169261
Internal energy at 0 K (Hartree): -440.187571
Internal energy at 298.15 K (Hartree): -440.178404
Enthalpy at 298.15 K (Hartree): -440.17746
Free energy at 298.15 K (Hartree): -440.221079
Heat capacity at 298.15 K (cal/mol K): 34.843
Atomization energy at 0 K (kcal/mol): -1814.076435753
Atomization energy at 298.15 K (kcal/mol): -1826.0988806841
Atomization enthalpy at 298.15 K (kcal/mol): -1837.360784707
Atomization free energy at 298.15 K (kcal/mol): -1678.598497671