Molecule SMILES: OC12CCC(CC1)C2=O
Rotational constants A, B, C (GHz): 2.22113, 1.79889, 1.64441
Dipole moment mu (Debye): 2.5865
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 962.7255
Zero-point vibrational energy (Hartree): 0.161478
Internal energy at 0 K (Hartree): -423.063175
Internal energy at 298.15 K (Hartree): -423.055475
Enthalpy at 298.15 K (Hartree): -423.054531
Free energy at 298.15 K (Hartree): -423.095011
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1884.9636174471
Atomization energy at 298.15 K (kcal/mol): -1897.018692846
Atomization enthalpy at 298.15 K (kcal/mol): -1907.687600864
Atomization free energy at 298.15 K (kcal/mol): -1755.4300721221