Molecule SMILES: CC12CC1C(O)C2
Rotational constants A, B, C (GHz): 5.72782, 2.06265, 1.8091
Dipole moment mu (Debye): 1.4534
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 752.6671
Zero-point vibrational energy (Hartree): 0.148174
Internal energy at 0 K (Hartree): -309.691584
Internal energy at 298.15 K (Hartree): -309.684513
Enthalpy at 298.15 K (Hartree): -309.683569
Free energy at 298.15 K (Hartree): -309.722094
Heat capacity at 298.15 K (cal/mol K): 27.24
Atomization energy at 0 K (kcal/mol): -1596.158875287
Atomization energy at 298.15 K (kcal/mol): -1606.83092085
Atomization enthalpy at 298.15 K (kcal/mol): -1616.315091876
Atomization free energy at 298.15 K (kcal/mol): -1484.3035135101