Molecule SMILES: OC12CC3C4CC4C1C23
Rotational constants A, B, C (GHz): 3.32217, 1.58559, 1.47035
Dipole moment mu (Debye): 1.0734
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 963.5229
Zero-point vibrational energy (Hartree): 0.161449
Internal energy at 0 K (Hartree): -385.837876
Internal energy at 298.15 K (Hartree): -385.831031
Enthalpy at 298.15 K (Hartree): -385.830087
Free energy at 298.15 K (Hartree): -385.868566
Heat capacity at 298.15 K (cal/mol K): 29.512
Atomization energy at 0 K (kcal/mol): -1880.262320019
Atomization energy at 298.15 K (kcal/mol): -1892.8545431221
Atomization enthalpy at 298.15 K (kcal/mol): -1903.52345114
Atomization free energy at 298.15 K (kcal/mol): -1750.2656730521