Molecule SMILES: CC1C(C=O)C1C1CC1
Rotational constants A, B, C (GHz): 2.20199, 1.15603, 0.8804
Dipole moment mu (Debye): 3.4683
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1397.4015
Zero-point vibrational energy (Hartree): 0.181289
Internal energy at 0 K (Hartree): -387.074947
Internal energy at 298.15 K (Hartree): -387.065409
Enthalpy at 298.15 K (Hartree): -387.064464
Free energy at 298.15 K (Hartree): -387.109975
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -2028.6838862441
Atomization energy at 298.15 K (kcal/mol): -2041.363333098
Atomization enthalpy at 298.15 K (kcal/mol): -2053.217605617
Atomization free energy at 298.15 K (kcal/mol): -1888.0384115471