Molecule SMILES: CC12C3CC1C(O)C23
Rotational constants A, B, C (GHz): 2.98961, 2.23829, 1.70729
Dipole moment mu (Debye): 1.9687
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 840.8031
Zero-point vibrational energy (Hartree): 0.154337
Internal energy at 0 K (Hartree): -347.753533
Internal energy at 298.15 K (Hartree): -347.746324
Enthalpy at 298.15 K (Hartree): -347.745379
Free energy at 298.15 K (Hartree): -347.78445
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1731.1843793801
Atomization energy at 298.15 K (kcal/mol): -1742.6590089541
Atomization enthalpy at 298.15 K (kcal/mol): -1752.734920967
Atomization free energy at 298.15 K (kcal/mol): -1610.4572953611