Molecule SMILES: CC1C2C3CC4C1C2C34
Rotational constants A, B, C (GHz): 2.82922, 1.91352, 1.70421
Dipole moment mu (Debye): 0.1102
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 928.8759
Zero-point vibrational energy (Hartree): 0.185321
Internal energy at 0 K (Hartree): -349.884946
Internal energy at 298.15 K (Hartree): -349.877976
Enthalpy at 298.15 K (Hartree): -349.877032
Free energy at 298.15 K (Hartree): -349.916688
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -2046.1324014981
Atomization energy at 298.15 K (kcal/mol): -2060.4239189731
Atomization enthalpy at 298.15 K (kcal/mol): -2072.278819001
Atomization free energy at 298.15 K (kcal/mol): -1903.6809558991