Molecule SMILES: CC1OC2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.18015, 1.89531, 1.27528
Dipole moment mu (Debye): 1.6153
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1042.3251
Zero-point vibrational energy (Hartree): 0.159701
Internal energy at 0 K (Hartree): -423.049037
Internal energy at 298.15 K (Hartree): -423.040977
Enthalpy at 298.15 K (Hartree): -423.040033
Free energy at 298.15 K (Hartree): -423.081771
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1876.0918952051
Atomization energy at 298.15 K (kcal/mol): -1887.921067364
Atomization enthalpy at 298.15 K (kcal/mol): -1898.589975382
Atomization free energy at 298.15 K (kcal/mol): -1747.1218529621