Molecule SMILES: CC1CCC11C2CCC12
Rotational constants A, B, C (GHz): 2.78842, 1.40729, 1.17976
Dipole moment mu (Debye): 0.1431
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1179.371
Zero-point vibrational energy (Hartree): 0.206792
Internal energy at 0 K (Hartree): -351.117386
Internal energy at 298.15 K (Hartree): -351.108822
Enthalpy at 298.15 K (Hartree): -351.107878
Free energy at 298.15 K (Hartree): -351.150351
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -2191.6479735441
Atomization energy at 298.15 K (kcal/mol): -2206.7163471611
Atomization enthalpy at 298.15 K (kcal/mol): -2219.757239199
Atomization free energy at 298.15 K (kcal/mol): -2036.5930096801