Molecule SMILES: CC1C2C3C4COC13C24
Rotational constants A, B, C (GHz): 3.56913, 1.65232, 1.39406
Dipole moment mu (Debye): 1.3117
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 979.706
Zero-point vibrational energy (Hartree): 0.160481
Internal energy at 0 K (Hartree): -385.793159
Internal energy at 298.15 K (Hartree): -385.786307
Enthalpy at 298.15 K (Hartree): -385.785363
Free energy at 298.15 K (Hartree): -385.823999
Heat capacity at 298.15 K (cal/mol K): 28.655
Atomization energy at 0 K (kcal/mol): -1852.2020000661
Atomization energy at 298.15 K (kcal/mol): -1864.7898306061
Atomization enthalpy at 298.15 K (kcal/mol): -1875.458738624
Atomization free energy at 298.15 K (kcal/mol): -1722.2994794491