Molecule SMILES: CC(=O)CC12CC1OC2
Rotational constants A, B, C (GHz): 3.98827, 0.96976, 0.89852
Dipole moment mu (Debye): 3.6974
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1348.8725
Zero-point vibrational energy (Hartree): 0.156884
Internal energy at 0 K (Hartree): -423.00073
Internal energy at 298.15 K (Hartree): -422.991643
Enthalpy at 298.15 K (Hartree): -422.990699
Free energy at 298.15 K (Hartree): -423.035744
Heat capacity at 298.15 K (cal/mol K): 33.022
Atomization energy at 0 K (kcal/mol): -1845.778817942
Atomization energy at 298.15 K (kcal/mol): -1856.9635383581
Atomization enthalpy at 298.15 K (kcal/mol): -1867.632446376
Atomization free energy at 298.15 K (kcal/mol): -1718.2394962191