Molecule SMILES: OC12CC(C1)C1CC2C1
Rotational constants A, B, C (GHz): 2.67901, 1.82079, 1.59687
Dipole moment mu (Debye): 1.2772
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 955.4799
Zero-point vibrational energy (Hartree): 0.186772
Internal energy at 0 K (Hartree): -387.037655
Internal energy at 298.15 K (Hartree): -387.030955
Enthalpy at 298.15 K (Hartree): -387.030011
Free energy at 298.15 K (Hartree): -387.068108
Heat capacity at 298.15 K (cal/mol K): 30.05
Atomization energy at 0 K (kcal/mol): -2005.282820616
Atomization energy at 298.15 K (kcal/mol): -2019.7431380121
Atomization enthalpy at 298.15 K (kcal/mol): -2031.59803804
Atomization free energy at 298.15 K (kcal/mol): -1861.766492244