Molecule SMILES: CC1C2C3C1C2C31CC1
Rotational constants A, B, C (GHz): 5.07406, 1.08196, 1.07281
Dipole moment mu (Debye): 0.2186
Isotropic polarizability alpha (Bohr^3): 88.36
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0966
HOMO-LUMO gap (Hartree): 0.3507
Electronic spatial extent r2 (Bohr^2): 1237.7616
Zero-point vibrational energy (Hartree): 0.182743
Internal energy at 0 K (Hartree): -349.862299
Internal energy at 298.15 K (Hartree): -349.854536
Enthalpy at 298.15 K (Hartree): -349.853592
Free energy at 298.15 K (Hartree): -349.894138
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -2031.9212051751
Atomization energy at 298.15 K (kcal/mol): -2045.7151080131
Atomization enthalpy at 298.15 K (kcal/mol): -2057.570008041
Atomization free energy at 298.15 K (kcal/mol): -1889.5306279491