Molecule SMILES: C1CC1C12CC1C1CC21
Rotational constants A, B, C (GHz): 3.33202, 1.28655, 1.15521
Dipole moment mu (Debye): 0.2965
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1164.7468
Zero-point vibrational energy (Hartree): 0.18321
Internal energy at 0 K (Hartree): -349.866316
Internal energy at 298.15 K (Hartree): -349.85849
Enthalpy at 298.15 K (Hartree): -349.857546
Free energy at 298.15 K (Hartree): -349.898623
Heat capacity at 298.15 K (cal/mol K): 32.218
Atomization energy at 0 K (kcal/mol): -2034.441908828
Atomization energy at 298.15 K (kcal/mol): -2048.1962785991
Atomization enthalpy at 298.15 K (kcal/mol): -2060.051178627
Atomization free energy at 298.15 K (kcal/mol): -1892.345005814