Molecule SMILES: O=C1CCC1CC1CC1
Rotational constants A, B, C (GHz): 3.48116, 0.91861, 0.80372
Dipole moment mu (Debye): 2.5014
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1493.8036
Zero-point vibrational energy (Hartree): 0.181927
Internal energy at 0 K (Hartree): -387.089213
Internal energy at 298.15 K (Hartree): -387.080129
Enthalpy at 298.15 K (Hartree): -387.079184
Free energy at 298.15 K (Hartree): -387.124054
Heat capacity at 298.15 K (cal/mol K): 33.824
Atomization energy at 0 K (kcal/mol): -2037.635929638
Atomization energy at 298.15 K (kcal/mol): -2050.6002655781
Atomization enthalpy at 298.15 K (kcal/mol): -2062.454538097
Atomization free energy at 298.15 K (kcal/mol): -1896.8731107581