Molecule SMILES: O=CC1CCC(O1)C=O
Rotational constants A, B, C (GHz): 4.58973, 0.95918, 0.88106
Dipole moment mu (Debye): 0.9242
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1284.6157
Zero-point vibrational energy (Hartree): 0.134034
Internal energy at 0 K (Hartree): -458.982907
Internal energy at 298.15 K (Hartree): -458.974187
Enthalpy at 298.15 K (Hartree): -458.973243
Free energy at 298.15 K (Hartree): -459.017783
Heat capacity at 298.15 K (cal/mol K): 30.505
Atomization energy at 0 K (kcal/mol): -1698.2614921861
Atomization energy at 298.15 K (kcal/mol): -1707.8987754081
Atomization enthalpy at 298.15 K (kcal/mol): -1717.381691416
Atomization free energy at 298.15 K (kcal/mol): -1583.7505123211