Molecule SMILES: OC12CCC1CC2C=O
Rotational constants A, B, C (GHz): 2.38139, 1.46208, 1.32306
Dipole moment mu (Debye): 1.6338
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1076.0867
Zero-point vibrational energy (Hartree): 0.157916
Internal energy at 0 K (Hartree): -423.0072
Internal energy at 298.15 K (Hartree): -422.998538
Enthalpy at 298.15 K (Hartree): -422.997594
Free energy at 298.15 K (Hartree): -423.04083
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1849.8388011721
Atomization energy at 298.15 K (kcal/mol): -1861.2902129131
Atomization enthalpy at 298.15 K (kcal/mol): -1871.959120931
Atomization free energy at 298.15 K (kcal/mol): -1721.4310069931