Molecule SMILES: OC1CCC=CC(=O)C1
Rotational constants A, B, C (GHz): 2.11597, 1.52764, 0.92597
Dipole moment mu (Debye): 2.5331
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1240.2824
Zero-point vibrational energy (Hartree): 0.160207
Internal energy at 0 K (Hartree): -423.054602
Internal energy at 298.15 K (Hartree): -423.046087
Enthalpy at 298.15 K (Hartree): -423.045143
Free energy at 298.15 K (Hartree): -423.088161
Heat capacity at 298.15 K (cal/mol K): 32.366
Atomization energy at 0 K (kcal/mol): -1879.5839827901
Atomization energy at 298.15 K (kcal/mol): -1891.1276383541
Atomization enthalpy at 298.15 K (kcal/mol): -1901.796546372
Atomization free energy at 298.15 K (kcal/mol): -1751.1316354721