Molecule SMILES: C1CC1CCC(=O)C=O
Rotational constants A, B, C (GHz): 3.84244, 0.69329, 0.61611
Dipole moment mu (Debye): 1.1705
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0936
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1783.9737
Zero-point vibrational energy (Hartree): 0.156463
Internal energy at 0 K (Hartree): -423.034181
Internal energy at 298.15 K (Hartree): -423.024441
Enthalpy at 298.15 K (Hartree): -423.023497
Free energy at 298.15 K (Hartree): -423.070738
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -1866.769621501
Atomization energy at 298.15 K (kcal/mol): -1877.54457854
Atomization enthalpy at 298.15 K (kcal/mol): -1888.213486558
Atomization free energy at 298.15 K (kcal/mol): -1740.198546165