Molecule SMILES: CC1(CC(C1)CC=O)C
Rotational constants A, B, C (GHz): 3.63152, 0.7662, 0.75453
Dipole moment mu (Debye): 2.7936
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1639.6143
Zero-point vibrational energy (Hartree): 0.20319
Internal energy at 0 K (Hartree): -388.302462
Internal energy at 298.15 K (Hartree): -388.292227
Enthalpy at 298.15 K (Hartree): -388.291283
Free energy at 298.15 K (Hartree): -388.338411
Heat capacity at 298.15 K (cal/mol K): 37.81
Atomization energy at 0 K (kcal/mol): -2171.1089764651
Atomization energy at 298.15 K (kcal/mol): -2185.1281550341
Atomization enthalpy at 298.15 K (kcal/mol): -2198.169047072
Atomization free energy at 298.15 K (kcal/mol): -2017.6704757851