Molecule SMILES: CCC12CC3CC1(C)C23
Rotational constants A, B, C (GHz): 2.56999, 1.50791, 1.11442
Dipole moment mu (Debye): 0.3332
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1207.7023
Zero-point vibrational energy (Hartree): 0.205734
Internal energy at 0 K (Hartree): -351.119318
Internal energy at 298.15 K (Hartree): -351.110338
Enthalpy at 298.15 K (Hartree): -351.109394
Free energy at 298.15 K (Hartree): -351.152736
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -2192.8603209321
Atomization energy at 298.15 K (kcal/mol): -2207.6676508051
Atomization enthalpy at 298.15 K (kcal/mol): -2220.708542843
Atomization free energy at 298.15 K (kcal/mol): -2038.0896186451