Molecule SMILES: OC12CCCC1CC2=O
Rotational constants A, B, C (GHz): 2.76371, 1.53026, 1.23164
Dipole moment mu (Debye): 2.3913
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1064.6613
Zero-point vibrational energy (Hartree): 0.15955
Internal energy at 0 K (Hartree): -423.048065
Internal energy at 298.15 K (Hartree): -423.039774
Enthalpy at 298.15 K (Hartree): -423.03883
Free energy at 298.15 K (Hartree): -423.080861
Heat capacity at 298.15 K (cal/mol K): 31.965
Atomization energy at 0 K (kcal/mol): -1875.4819564571
Atomization energy at 298.15 K (kcal/mol): -1887.1661740371
Atomization enthalpy at 298.15 K (kcal/mol): -1897.835082055
Atomization free energy at 298.15 K (kcal/mol): -1746.5508197721