Molecule SMILES: CCC12CC3C(CC1)C23
Rotational constants A, B, C (GHz): 3.09253, 1.39896, 1.21293
Dipole moment mu (Debye): 0.2308
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1153.5005
Zero-point vibrational energy (Hartree): 0.208104
Internal energy at 0 K (Hartree): -351.147864
Internal energy at 298.15 K (Hartree): -351.139769
Enthalpy at 298.15 K (Hartree): -351.138825
Free energy at 298.15 K (Hartree): -351.180088
Heat capacity at 298.15 K (cal/mol K): 33.218
Atomization energy at 0 K (kcal/mol): -2210.7731928461
Atomization energy at 298.15 K (kcal/mol): -2226.1358681841
Atomization enthalpy at 298.15 K (kcal/mol): -2239.176760222
Atomization free energy at 298.15 K (kcal/mol): -2055.2532448131