Molecule SMILES: OC1C2CC3CC2CC13
Rotational constants A, B, C (GHz): 2.95729, 1.81796, 1.57079
Dipole moment mu (Debye): 1.2943
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 942.4634
Zero-point vibrational energy (Hartree): 0.188173
Internal energy at 0 K (Hartree): -387.08518
Internal energy at 298.15 K (Hartree): -387.078713
Enthalpy at 298.15 K (Hartree): -387.077769
Free energy at 298.15 K (Hartree): -387.115509
Heat capacity at 298.15 K (cal/mol K): 28.84
Atomization energy at 0 K (kcal/mol): -2035.105185841
Atomization energy at 298.15 K (kcal/mol): -2049.711712834
Atomization enthalpy at 298.15 K (kcal/mol): -2061.566612862
Atomization free energy at 298.15 K (kcal/mol): -1891.511046353