Molecule SMILES: CC1CC=CC(C)C1=O
Rotational constants A, B, C (GHz): 2.28622, 1.60749, 1.02136
Dipole moment mu (Debye): 2.4732
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1220.9427
Zero-point vibrational energy (Hartree): 0.182305
Internal energy at 0 K (Hartree): -387.136702
Internal energy at 298.15 K (Hartree): -387.127497
Enthalpy at 298.15 K (Hartree): -387.126553
Free energy at 298.15 K (Hartree): -387.170628
Heat capacity at 298.15 K (cal/mol K): 34.796
Atomization energy at 0 K (kcal/mol): -2067.4357045391
Atomization energy at 298.15 K (kcal/mol): -2080.3241118901
Atomization enthalpy at 298.15 K (kcal/mol): -2092.179011918
Atomization free energy at 298.15 K (kcal/mol): -1926.0987149241