Molecule SMILES: COC12CCC1CC2=O
Rotational constants A, B, C (GHz): 2.21547, 1.73905, 1.21929
Dipole moment mu (Debye): 2.1867
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1088.8713
Zero-point vibrational energy (Hartree): 0.157725
Internal energy at 0 K (Hartree): -423.006931
Internal energy at 298.15 K (Hartree): -422.998089
Enthalpy at 298.15 K (Hartree): -422.997145
Free energy at 298.15 K (Hartree): -423.040897
Heat capacity at 298.15 K (cal/mol K): 32.637
Atomization energy at 0 K (kcal/mol): -1849.6700012511
Atomization energy at 298.15 K (kcal/mol): -1861.008461372
Atomization enthalpy at 298.15 K (kcal/mol): -1871.67736939
Atomization free energy at 298.15 K (kcal/mol): -1721.4730500961