Molecule SMILES: CC12CC3C4C1C4C23C
Rotational constants A, B, C (GHz): 2.24599, 2.03344, 1.72392
Dipole moment mu (Debye): 0.2217
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 962.6438
Zero-point vibrational energy (Hartree): 0.182733
Internal energy at 0 K (Hartree): -349.897289
Internal energy at 298.15 K (Hartree): -349.889491
Enthalpy at 298.15 K (Hartree): -349.888547
Free energy at 298.15 K (Hartree): -349.928796
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -2053.877745085
Atomization energy at 298.15 K (kcal/mol): -2067.6496851081
Atomization enthalpy at 298.15 K (kcal/mol): -2079.504585136
Atomization free energy at 298.15 K (kcal/mol): -1911.278834871