Molecule SMILES: CCC12CC1COC2=O
Rotational constants A, B, C (GHz): 2.66023, 1.55476, 1.13647
Dipole moment mu (Debye): 4.2192
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1117.5198
Zero-point vibrational energy (Hartree): 0.160099
Internal energy at 0 K (Hartree): -423.069499
Internal energy at 298.15 K (Hartree): -423.061158
Enthalpy at 298.15 K (Hartree): -423.060213
Free energy at 298.15 K (Hartree): -423.102452
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -1888.9319843631
Atomization energy at 298.15 K (kcal/mol): -1900.5848264931
Atomization enthalpy at 298.15 K (kcal/mol): -1911.253107002
Atomization free energy at 298.15 K (kcal/mol): -1760.0993665911