Molecule SMILES: CC1COCC=CC1=O
Rotational constants A, B, C (GHz): 2.29729, 1.65394, 1.10132
Dipole moment mu (Debye): 2.9836
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1129.0789
Zero-point vibrational energy (Hartree): 0.159863
Internal energy at 0 K (Hartree): -423.046615
Internal energy at 298.15 K (Hartree): -423.038141
Enthalpy at 298.15 K (Hartree): -423.037196
Free energy at 298.15 K (Hartree): -423.080186
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1874.572068407
Atomization energy at 298.15 K (kcal/mol): -1886.14145184
Atomization enthalpy at 298.15 K (kcal/mol): -1896.809732349
Atomization free energy at 298.15 K (kcal/mol): -1746.1272511971