Molecule SMILES: CCC1CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.62936, 1.37119, 1.10843
Dipole moment mu (Debye): 2.9864
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1197.5623
Zero-point vibrational energy (Hartree): 0.183417
Internal energy at 0 K (Hartree): -387.11847
Internal energy at 298.15 K (Hartree): -387.109773
Enthalpy at 298.15 K (Hartree): -387.108829
Free energy at 298.15 K (Hartree): -387.152052
Heat capacity at 298.15 K (cal/mol K): 33.33
Atomization energy at 0 K (kcal/mol): -2055.9949604511
Atomization energy at 298.15 K (kcal/mol): -2069.2021423741
Atomization enthalpy at 298.15 K (kcal/mol): -2081.057042402
Atomization free energy at 298.15 K (kcal/mol): -1914.4421077401