Molecule SMILES: CC1C(CC1=O)C1CC1
Rotational constants A, B, C (GHz): 3.23466, 1.01252, 0.81943
Dipole moment mu (Debye): 2.8934
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1429.5649
Zero-point vibrational energy (Hartree): 0.181169
Internal energy at 0 K (Hartree): -387.092083
Internal energy at 298.15 K (Hartree): -387.082766
Enthalpy at 298.15 K (Hartree): -387.081822
Free energy at 298.15 K (Hartree): -387.126715
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -2039.4368804681
Atomization energy at 298.15 K (kcal/mol): -2052.2550068111
Atomization enthalpy at 298.15 K (kcal/mol): -2064.109906839
Atomization free energy at 298.15 K (kcal/mol): -1898.542912207