Molecule SMILES: CCC1CC(C)(C1)C=O
Rotational constants A, B, C (GHz): 3.63839, 0.82804, 0.79134
Dipole moment mu (Debye): 2.9239
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1579.3803
Zero-point vibrational energy (Hartree): 0.203572
Internal energy at 0 K (Hartree): -388.304413
Internal energy at 298.15 K (Hartree): -388.294154
Enthalpy at 298.15 K (Hartree): -388.29321
Free energy at 298.15 K (Hartree): -388.339918
Heat capacity at 298.15 K (cal/mol K): 37.833
Atomization energy at 0 K (kcal/mol): -2172.3332465241
Atomization energy at 298.15 K (kcal/mol): -2186.3373648771
Atomization enthalpy at 298.15 K (kcal/mol): -2199.378256915
Atomization free energy at 298.15 K (kcal/mol): -2018.6161318481