Molecule SMILES: CN=COC1CC(=O)C1
Rotational constants A, B, C (GHz): 7.31364, 0.62458, 0.59779
Dipole moment mu (Debye): 2.8469
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1830.4334
Zero-point vibrational energy (Hartree): 0.144458
Internal energy at 0 K (Hartree): -439.084177
Internal energy at 298.15 K (Hartree): -439.074741
Enthalpy at 298.15 K (Hartree): -439.073797
Free energy at 298.15 K (Hartree): -439.120015
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -1749.5383901211
Atomization energy at 298.15 K (kcal/mol): -1759.614929643
Atomization enthalpy at 298.15 K (kcal/mol): -1769.690841656
Atomization free energy at 298.15 K (kcal/mol): -1628.893509781