Molecule SMILES: CC1CC1(C)C=O
Rotational constants A, B, C (GHz): 3.87991, 2.13336, 1.7284
Dipole moment mu (Debye): 2.7741
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 798.3756
Zero-point vibrational energy (Hartree): 0.146188
Internal energy at 0 K (Hartree): -309.728493
Internal energy at 298.15 K (Hartree): -309.720367
Enthalpy at 298.15 K (Hartree): -309.719423
Free energy at 298.15 K (Hartree): -309.760551
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1619.3196049681
Atomization energy at 298.15 K (kcal/mol): -1629.3296285361
Atomization enthalpy at 298.15 K (kcal/mol): -1638.813799562
Atomization free energy at 298.15 K (kcal/mol): -1508.4356271231