Molecule SMILES: CC1C(C)C1CC(C)=O
Rotational constants A, B, C (GHz): 2.69336, 0.90918, 0.85542
Dipole moment mu (Debye): 2.4932
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1534.1669
Zero-point vibrational energy (Hartree): 0.20247
Internal energy at 0 K (Hartree): -388.307324
Internal energy at 298.15 K (Hartree): -388.296227
Enthalpy at 298.15 K (Hartree): -388.295283
Free energy at 298.15 K (Hartree): -388.345208
Heat capacity at 298.15 K (cal/mol K): 39.317
Atomization energy at 0 K (kcal/mol): -2174.1599252231
Atomization energy at 298.15 K (kcal/mol): -2187.6381910341
Atomization enthalpy at 298.15 K (kcal/mol): -2200.679083072
Atomization free energy at 298.15 K (kcal/mol): -2021.9356544581