Molecule SMILES: CC1C2C3CC(C3)C12O
Rotational constants A, B, C (GHz): 2.32814, 1.86923, 1.36947
Dipole moment mu (Debye): 1.2784
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1036.8897
Zero-point vibrational energy (Hartree): 0.184263
Internal energy at 0 K (Hartree): -387.040189
Internal energy at 298.15 K (Hartree): -387.032281
Enthalpy at 298.15 K (Hartree): -387.031336
Free energy at 298.15 K (Hartree): -387.07206
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -2006.8729284221
Atomization energy at 298.15 K (kcal/mol): -2020.5752149461
Atomization enthalpy at 298.15 K (kcal/mol): -2032.429487465
Atomization free energy at 298.15 K (kcal/mol): -1864.2464078121