Molecule SMILES: CC1CC2C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.2162, 1.71285, 1.50973
Dipole moment mu (Debye): 0.092
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 975.0029
Zero-point vibrational energy (Hartree): 0.185702
Internal energy at 0 K (Hartree): -349.921238
Internal energy at 298.15 K (Hartree): -349.914317
Enthalpy at 298.15 K (Hartree): -349.913373
Free energy at 298.15 K (Hartree): -349.952266
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -2068.9059581261
Atomization energy at 298.15 K (kcal/mol): -2083.2282235421
Atomization enthalpy at 298.15 K (kcal/mol): -2095.08312357
Atomization free energy at 298.15 K (kcal/mol): -1926.0064711011