Molecule SMILES: CC1COC2C3CC3C12
Rotational constants A, B, C (GHz): 2.50401, 1.78906, 1.37784
Dipole moment mu (Debye): 1.61
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1029.8994
Zero-point vibrational energy (Hartree): 0.184769
Internal energy at 0 K (Hartree): -387.062777
Internal energy at 298.15 K (Hartree): -387.055026
Enthalpy at 298.15 K (Hartree): -387.054082
Free energy at 298.15 K (Hartree): -387.094827
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -2021.047101714
Atomization energy at 298.15 K (kcal/mol): -2034.847907151
Atomization enthalpy at 298.15 K (kcal/mol): -2046.702807179
Atomization free energy at 298.15 K (kcal/mol): -1878.532905215