Molecule SMILES: CC1CCC(=O)C1C
Rotational constants A, B, C (GHz): 3.09878, 1.79696, 1.30347
Dipole moment mu (Debye): 2.7682
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 998.0659
Zero-point vibrational energy (Hartree): 0.177144
Internal energy at 0 K (Hartree): -349.050489
Internal energy at 298.15 K (Hartree): -349.042127
Enthalpy at 298.15 K (Hartree): -349.041183
Free energy at 298.15 K (Hartree): -349.08315
Heat capacity at 298.15 K (cal/mol K): 31.774
Atomization energy at 0 K (kcal/mol): -1917.1843220701
Atomization energy at 298.15 K (kcal/mol): -1929.7125392551
Atomization enthalpy at 298.15 K (kcal/mol): -1940.975070787
Atomization free energy at 298.15 K (kcal/mol): -1784.180651975