Molecule SMILES: OC12CCC(CC1=O)C2
Rotational constants A, B, C (GHz): 2.42743, 1.8517, 1.44552
Dipole moment mu (Debye): 2.7741
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 974.4594
Zero-point vibrational energy (Hartree): 0.161326
Internal energy at 0 K (Hartree): -423.072564
Internal energy at 298.15 K (Hartree): -423.065125
Enthalpy at 298.15 K (Hartree): -423.064181
Free energy at 298.15 K (Hartree): -423.104048
Heat capacity at 298.15 K (cal/mol K): 30.576
Atomization energy at 0 K (kcal/mol): -1890.8552994481
Atomization energy at 298.15 K (kcal/mol): -1903.0741546961
Atomization enthalpy at 298.15 K (kcal/mol): -1913.743062714
Atomization free energy at 298.15 K (kcal/mol): -1761.100870955