Molecule SMILES: CC1CCC=CC(=O)C1
Rotational constants A, B, C (GHz): 2.07473, 1.51965, 0.92077
Dipole moment mu (Debye): 3.7022
Isotropic polarizability alpha (Bohr^3): 86.37
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1295.9474
Zero-point vibrational energy (Hartree): 0.183675
Internal energy at 0 K (Hartree): -387.129761
Internal energy at 298.15 K (Hartree): -387.120966
Enthalpy at 298.15 K (Hartree): -387.120022
Free energy at 298.15 K (Hartree): -387.163603
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -2063.08016457
Atomization energy at 298.15 K (kcal/mol): -2076.2258506111
Atomization enthalpy at 298.15 K (kcal/mol): -2088.080750639
Atomization free energy at 298.15 K (kcal/mol): -1921.6904641991