Molecule SMILES: OC1CCC11C2CCC12
Rotational constants A, B, C (GHz): 2.7711, 1.50116, 1.18653
Dipole moment mu (Debye): 1.4852
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1121.0843
Zero-point vibrational energy (Hartree): 0.183412
Internal energy at 0 K (Hartree): -387.044534
Internal energy at 298.15 K (Hartree): -387.036239
Enthalpy at 298.15 K (Hartree): -387.035295
Free energy at 298.15 K (Hartree): -387.077438
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -2009.599455027
Atomization energy at 298.15 K (kcal/mol): -2023.0588955681
Atomization enthalpy at 298.15 K (kcal/mol): -2034.913795596
Atomization free energy at 298.15 K (kcal/mol): -1867.621151214