Molecule SMILES: CCC12CC3CCC1C23
Rotational constants A, B, C (GHz): 3.30441, 1.25187, 1.16858
Dipole moment mu (Debye): 0.1936
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1206.7069
Zero-point vibrational energy (Hartree): 0.208106
Internal energy at 0 K (Hartree): -351.150183
Internal energy at 298.15 K (Hartree): -351.141969
Enthalpy at 298.15 K (Hartree): -351.141025
Free energy at 298.15 K (Hartree): -351.182822
Heat capacity at 298.15 K (cal/mol K): 33.162
Atomization energy at 0 K (kcal/mol): -2212.2283862171
Atomization energy at 298.15 K (kcal/mol): -2227.5163879841
Atomization enthalpy at 298.15 K (kcal/mol): -2240.557280022
Atomization free energy at 298.15 K (kcal/mol): -2056.968854419