Molecule SMILES: CC1C2CCOC1C2=O
Rotational constants A, B, C (GHz): 2.30837, 1.71172, 1.49024
Dipole moment mu (Debye): 2.716
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1001.8958
Zero-point vibrational energy (Hartree): 0.160423
Internal energy at 0 K (Hartree): -423.026472
Internal energy at 298.15 K (Hartree): -423.018571
Enthalpy at 298.15 K (Hartree): -423.017627
Free energy at 298.15 K (Hartree): -423.058602
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1861.9321546201
Atomization energy at 298.15 K (kcal/mol): -1873.8611007101
Atomization enthalpy at 298.15 K (kcal/mol): -1884.530008728
Atomization free energy at 298.15 K (kcal/mol): -1732.5830969411