Molecule SMILES: OC1C2CC2C(=O)C1O
Rotational constants A, B, C (GHz): 2.44873, 1.69456, 1.27382
Dipole moment mu (Debye): 0.9316
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1006.8253
Zero-point vibrational energy (Hartree): 0.136316
Internal energy at 0 K (Hartree): -458.969931
Internal energy at 298.15 K (Hartree): -458.961785
Enthalpy at 298.15 K (Hartree): -458.960841
Free energy at 298.15 K (Hartree): -459.002449
Heat capacity at 298.15 K (cal/mol K): 31.349
Atomization energy at 0 K (kcal/mol): -1690.1189354021
Atomization energy at 298.15 K (kcal/mol): -1700.1164087901
Atomization enthalpy at 298.15 K (kcal/mol): -1709.5993247981
Atomization free energy at 298.15 K (kcal/mol): -1574.128289315