Molecule SMILES: CCC12CC3C(C1)C23C
Rotational constants A, B, C (GHz): 2.68001, 1.36684, 1.2137
Dipole moment mu (Debye): 0.4908
Isotropic polarizability alpha (Bohr^3): 89.47
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1194.7929
Zero-point vibrational energy (Hartree): 0.205889
Internal energy at 0 K (Hartree): -351.121417
Internal energy at 298.15 K (Hartree): -351.112452
Enthalpy at 298.15 K (Hartree): -351.111508
Free energy at 298.15 K (Hartree): -351.154668
Heat capacity at 298.15 K (cal/mol K): 35.261
Atomization energy at 0 K (kcal/mol): -2194.1774623231
Atomization energy at 298.15 K (kcal/mol): -2208.9942048311
Atomization enthalpy at 298.15 K (kcal/mol): -2222.035096869
Atomization free energy at 298.15 K (kcal/mol): -2039.3019660331