Molecule SMILES: C1CCC(=O)CC=CC1
Rotational constants A, B, C (GHz): 2.34451, 1.51825, 1.0558
Dipole moment mu (Debye): 2.877
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1187.1151
Zero-point vibrational energy (Hartree): 0.184682
Internal energy at 0 K (Hartree): -387.120898
Internal energy at 298.15 K (Hartree): -387.112514
Enthalpy at 298.15 K (Hartree): -387.11157
Free energy at 298.15 K (Hartree): -387.153845
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -2057.5185523031
Atomization energy at 298.15 K (kcal/mol): -2070.9221445431
Atomization enthalpy at 298.15 K (kcal/mol): -2082.777044571
Atomization free energy at 298.15 K (kcal/mol): -1915.567231377