Molecule SMILES: COC1C2C(=O)CC12C
Rotational constants A, B, C (GHz): 1.96316, 1.66919, 1.0866
Dipole moment mu (Debye): 3.3301
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1181.3091
Zero-point vibrational energy (Hartree): 0.157056
Internal energy at 0 K (Hartree): -423.011615
Internal energy at 298.15 K (Hartree): -423.002451
Enthalpy at 298.15 K (Hartree): -423.001507
Free energy at 298.15 K (Hartree): -423.045648
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1852.6092534071
Atomization energy at 298.15 K (kcal/mol): -1863.74565563
Atomization enthalpy at 298.15 K (kcal/mol): -1874.414563648
Atomization free energy at 298.15 K (kcal/mol): -1724.4543453551