Molecule SMILES: COC1C(C)C1NC=O
Rotational constants A, B, C (GHz): 2.28534, 1.12819, 0.88828
Dipole moment mu (Debye): 3.7292
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1381.1596
Zero-point vibrational energy (Hartree): 0.169098
Internal energy at 0 K (Hartree): -440.281803
Internal energy at 298.15 K (Hartree): -440.27158
Enthalpy at 298.15 K (Hartree): -440.270636
Free energy at 298.15 K (Hartree): -440.318116
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -1873.2078638411
Atomization energy at 298.15 K (kcal/mol): -1884.5676592681
Atomization enthalpy at 298.15 K (kcal/mol): -1895.829563291
Atomization free energy at 298.15 K (kcal/mol): -1739.490088504