Molecule SMILES: CC1C2COC3C2C13O
Rotational constants A, B, C (GHz): 2.4211, 1.86359, 1.45837
Dipole moment mu (Debye): 0.6437
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 975.9143
Zero-point vibrational energy (Hartree): 0.159762
Internal energy at 0 K (Hartree): -422.993227
Internal energy at 298.15 K (Hartree): -422.985415
Enthalpy at 298.15 K (Hartree): -422.984471
Free energy at 298.15 K (Hartree): -423.024957
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1841.0706179151
Atomization energy at 298.15 K (kcal/mol): -1853.055412306
Atomization enthalpy at 298.15 K (kcal/mol): -1863.724320324
Atomization free energy at 298.15 K (kcal/mol): -1711.470556636