Molecule SMILES: CC1CCC11C2CC1C2
Rotational constants A, B, C (GHz): 2.86948, 1.49664, 1.21787
Dipole moment mu (Debye): 0.1112
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3588
Electronic spatial extent r2 (Bohr^2): 1139.4526
Zero-point vibrational energy (Hartree): 0.207197
Internal energy at 0 K (Hartree): -351.097482
Internal energy at 298.15 K (Hartree): -351.089317
Enthalpy at 298.15 K (Hartree): -351.088373
Free energy at 298.15 K (Hartree): -351.129955
Heat capacity at 298.15 K (cal/mol K): 33.281
Atomization energy at 0 K (kcal/mol): -2179.1580344081
Atomization energy at 298.15 K (kcal/mol): -2194.4767841161
Atomization enthalpy at 298.15 K (kcal/mol): -2207.517676154
Atomization free energy at 298.15 K (kcal/mol): -2023.7943361161