Molecule SMILES: CC1(O)C2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.34648, 1.45942, 1.32357
Dipole moment mu (Debye): 3.449
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1081.5834
Zero-point vibrational energy (Hartree): 0.157483
Internal energy at 0 K (Hartree): -422.982857
Internal energy at 298.15 K (Hartree): -422.973985
Enthalpy at 298.15 K (Hartree): -422.973041
Free energy at 298.15 K (Hartree): -423.016422
Heat capacity at 298.15 K (cal/mol K): 33.669
Atomization energy at 0 K (kcal/mol): -1834.5633495851
Atomization energy at 298.15 K (kcal/mol): -1845.8829844361
Atomization enthalpy at 298.15 K (kcal/mol): -1856.551892454
Atomization free energy at 298.15 K (kcal/mol): -1706.114767321