Molecule SMILES: CC1CC2C(OC12)C=O
Rotational constants A, B, C (GHz): 4.18473, 1.06029, 0.95288
Dipole moment mu (Debye): 2.1905
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1266.0443
Zero-point vibrational energy (Hartree): 0.157943
Internal energy at 0 K (Hartree): -423.001909
Internal energy at 298.15 K (Hartree): -422.993302
Enthalpy at 298.15 K (Hartree): -422.992357
Free energy at 298.15 K (Hartree): -423.036
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -1846.5186510531
Atomization energy at 298.15 K (kcal/mol): -1858.0045757891
Atomization enthalpy at 298.15 K (kcal/mol): -1868.6728562981
Atomization free energy at 298.15 K (kcal/mol): -1718.4001385231