Molecule SMILES: CC1C2C3CC1C(O)C23
Rotational constants A, B, C (GHz): 2.49251, 1.73241, 1.46883
Dipole moment mu (Debye): 1.2362
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1015.5903
Zero-point vibrational energy (Hartree): 0.185347
Internal energy at 0 K (Hartree): -387.103229
Internal energy at 298.15 K (Hartree): -387.09565
Enthalpy at 298.15 K (Hartree): -387.094705
Free energy at 298.15 K (Hartree): -387.134667
Heat capacity at 298.15 K (cal/mol K): 31.616
Atomization energy at 0 K (kcal/mol): -2046.4310957821
Atomization energy at 298.15 K (kcal/mol): -2060.3398327671
Atomization enthalpy at 298.15 K (kcal/mol): -2072.194105286
Atomization free energy at 298.15 K (kcal/mol): -1903.5328637751