Molecule SMILES: CC(C=O)C1CC=CC1
Rotational constants A, B, C (GHz): 2.86637, 1.11261, 0.84629
Dipole moment mu (Debye): 2.6559
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1376.5354
Zero-point vibrational energy (Hartree): 0.181836
Internal energy at 0 K (Hartree): -387.116252
Internal energy at 298.15 K (Hartree): -387.10692
Enthalpy at 298.15 K (Hartree): -387.105975
Free energy at 298.15 K (Hartree): -387.151225
Heat capacity at 298.15 K (cal/mol K): 34.249
Atomization energy at 0 K (kcal/mol): -2054.603145489
Atomization energy at 298.15 K (kcal/mol): -2067.411859197
Atomization enthalpy at 298.15 K (kcal/mol): -2079.266131716
Atomization free energy at 298.15 K (kcal/mol): -1913.923157797