Molecule SMILES: CCC12CC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.29122, 1.44386, 1.25638
Dipole moment mu (Debye): 0.4205
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1096.9966
Zero-point vibrational energy (Hartree): 0.183881
Internal energy at 0 K (Hartree): -349.932354
Internal energy at 298.15 K (Hartree): -349.924601
Enthalpy at 298.15 K (Hartree): -349.923656
Free energy at 298.15 K (Hartree): -349.964249
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -2075.88134817
Atomization energy at 298.15 K (kcal/mol): -2089.6815260981
Atomization enthalpy at 298.15 K (kcal/mol): -2101.535798617
Atomization free energy at 298.15 K (kcal/mol): -1933.5259114481