Molecule SMILES: CC1CC(C)=CC1C=O
Rotational constants A, B, C (GHz): 2.46648, 1.22093, 0.90535
Dipole moment mu (Debye): 3.2756
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1349.7098
Zero-point vibrational energy (Hartree): 0.181146
Internal energy at 0 K (Hartree): -387.124838
Internal energy at 298.15 K (Hartree): -387.115233
Enthalpy at 298.15 K (Hartree): -387.114289
Free energy at 298.15 K (Hartree): -387.159645
Heat capacity at 298.15 K (cal/mol K): 35.328
Atomization energy at 0 K (kcal/mol): -2059.9909377631
Atomization energy at 298.15 K (kcal/mol): -2072.6283415141
Atomization enthalpy at 298.15 K (kcal/mol): -2084.483241542
Atomization free energy at 298.15 K (kcal/mol): -1919.2067835771