Molecule SMILES: CC1C2CC3C2C13C
Rotational constants A, B, C (GHz): 2.70844, 2.52014, 1.71176
Dipole moment mu (Debye): 0.2886
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 867.6539
Zero-point vibrational energy (Hartree): 0.177605
Internal energy at 0 K (Hartree): -311.828648
Internal energy at 298.15 K (Hartree): -311.821148
Enthalpy at 298.15 K (Hartree): -311.820204
Free energy at 298.15 K (Hartree): -311.859755
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1914.652950764
Atomization energy at 298.15 K (kcal/mol): -1927.7227082161
Atomization enthalpy at 298.15 K (kcal/mol): -1938.985239748
Atomization free energy at 298.15 K (kcal/mol): -1780.9301553551