Molecule SMILES: O=CC1CC11CC(=O)C1
Rotational constants A, B, C (GHz): 3.81037, 0.91083, 0.83895
Dipole moment mu (Debye): 2.6175
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1360.3612
Zero-point vibrational energy (Hartree): 0.133403
Internal energy at 0 K (Hartree): -421.82918
Internal energy at 298.15 K (Hartree): -421.820725
Enthalpy at 298.15 K (Hartree): -421.819781
Free energy at 298.15 K (Hartree): -421.863165
Heat capacity at 298.15 K (cal/mol K): 31.319
Atomization energy at 0 K (kcal/mol): -1738.4722689061
Atomization energy at 298.15 K (kcal/mol): -1748.2764695221
Atomization enthalpy at 298.15 K (kcal/mol): -1757.75938553
Atomization free energy at 298.15 K (kcal/mol): -1623.6582021941