Molecule SMILES: CC(O)C1(C)CC=CC1
Rotational constants A, B, C (GHz): 2.73524, 1.22976, 1.10228
Dipole moment mu (Debye): 1.3554
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1242.8755
Zero-point vibrational energy (Hartree): 0.205058
Internal energy at 0 K (Hartree): -388.307498
Internal energy at 298.15 K (Hartree): -388.29782
Enthalpy at 298.15 K (Hartree): -388.296875
Free energy at 298.15 K (Hartree): -388.341363
Heat capacity at 298.15 K (cal/mol K): 37.783
Atomization energy at 0 K (kcal/mol): -2174.2691117891
Atomization energy at 298.15 K (kcal/mol): -2188.637812871
Atomization enthalpy at 298.15 K (kcal/mol): -2201.6780774
Atomization free energy at 298.15 K (kcal/mol): -2019.522882353