Molecule SMILES: C1CCC=CC(=O)CC1
Rotational constants A, B, C (GHz): 2.31611, 1.49596, 1.06059
Dipole moment mu (Debye): 3.0526
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1195.6839
Zero-point vibrational energy (Hartree): 0.184116
Internal energy at 0 K (Hartree): -387.11689
Internal energy at 298.15 K (Hartree): -387.108299
Enthalpy at 298.15 K (Hartree): -387.107355
Free energy at 298.15 K (Hartree): -387.150503
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -2055.0034962311
Atomization energy at 298.15 K (kcal/mol): -2068.277194108
Atomization enthalpy at 298.15 K (kcal/mol): -2080.132094136
Atomization free energy at 298.15 K (kcal/mol): -1913.470096299