Molecule SMILES: CCC12CC1(OC2)C=O
Rotational constants A, B, C (GHz): 2.29764, 1.4172, 1.04614
Dipole moment mu (Debye): 2.7934
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1206.4379
Zero-point vibrational energy (Hartree): 0.157249
Internal energy at 0 K (Hartree): -423.000242
Internal energy at 298.15 K (Hartree): -422.991191
Enthalpy at 298.15 K (Hartree): -422.990247
Free energy at 298.15 K (Hartree): -423.034381
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1845.4725935501
Atomization energy at 298.15 K (kcal/mol): -1856.6799042901
Atomization enthalpy at 298.15 K (kcal/mol): -1867.3488123081
Atomization free energy at 298.15 K (kcal/mol): -1717.3842014521