Molecule SMILES: CC1C2CC3CC1(C)C23
Rotational constants A, B, C (GHz): 2.2188, 1.90418, 1.43076
Dipole moment mu (Debye): 0.162
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1061.5522
Zero-point vibrational energy (Hartree): 0.206863
Internal energy at 0 K (Hartree): -351.12813
Internal energy at 298.15 K (Hartree): -351.119866
Enthalpy at 298.15 K (Hartree): -351.118922
Free energy at 298.15 K (Hartree): -351.160173
Heat capacity at 298.15 K (cal/mol K): 33.951
Atomization energy at 0 K (kcal/mol): -2198.38993024
Atomization energy at 298.15 K (kcal/mol): -2213.6465565571
Atomization enthalpy at 298.15 K (kcal/mol): -2226.687448595
Atomization free energy at 298.15 K (kcal/mol): -2042.756403078