Molecule SMILES: CC1CC1(C)C(C)=O
Rotational constants A, B, C (GHz): 3.19192, 1.5507, 1.28138
Dipole moment mu (Debye): 2.7035
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1056.9717
Zero-point vibrational energy (Hartree): 0.174496
Internal energy at 0 K (Hartree): -349.026611
Internal energy at 298.15 K (Hartree): -349.017202
Enthalpy at 298.15 K (Hartree): -349.016258
Free energy at 298.15 K (Hartree): -349.060538
Heat capacity at 298.15 K (cal/mol K): 34.486
Atomization energy at 0 K (kcal/mol): -1902.2006621681
Atomization energy at 298.15 K (kcal/mol): -1914.0718774301
Atomization enthalpy at 298.15 K (kcal/mol): -1925.334408962
Atomization free energy at 298.15 K (kcal/mol): -1769.9914184671