Molecule SMILES: CC1(CC(C1)C=O)C
Rotational constants A, B, C (GHz): 4.67099, 1.11182, 1.06077
Dipole moment mu (Debye): 3.057
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1188.5173
Zero-point vibrational energy (Hartree): 0.175145
Internal energy at 0 K (Hartree): -349.015121
Internal energy at 298.15 K (Hartree): -349.006297
Enthalpy at 298.15 K (Hartree): -349.005353
Free energy at 298.15 K (Hartree): -349.048528
Heat capacity at 298.15 K (cal/mol K): 32.868
Atomization energy at 0 K (kcal/mol): -1894.9905837581
Atomization energy at 298.15 K (kcal/mol): -1907.2288917851
Atomization enthalpy at 298.15 K (kcal/mol): -1918.491423317
Atomization free energy at 298.15 K (kcal/mol): -1762.455035377