Molecule SMILES: CC1CC1C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.60923, 0.9581, 0.90383
Dipole moment mu (Debye): 2.4326
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1411.9594
Zero-point vibrational energy (Hartree): 0.181993
Internal energy at 0 K (Hartree): -387.095016
Internal energy at 298.15 K (Hartree): -387.08571
Enthalpy at 298.15 K (Hartree): -387.084766
Free energy at 298.15 K (Hartree): -387.129802
Heat capacity at 298.15 K (cal/mol K): 34.778
Atomization energy at 0 K (kcal/mol): -2041.277364365
Atomization energy at 298.15 K (kcal/mol): -2054.1023933071
Atomization enthalpy at 298.15 K (kcal/mol): -2065.957293335
Atomization free energy at 298.15 K (kcal/mol): -1900.48003249