Molecule SMILES: OC1(CC2COC12)C=O
Rotational constants A, B, C (GHz): 3.14959, 1.39144, 1.21568
Dipole moment mu (Debye): 2.7215
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1046.2365
Zero-point vibrational energy (Hartree): 0.134986
Internal energy at 0 K (Hartree): -458.931883
Internal energy at 298.15 K (Hartree): -458.923942
Enthalpy at 298.15 K (Hartree): -458.922998
Free energy at 298.15 K (Hartree): -458.964726
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -1666.2434729701
Atomization energy at 298.15 K (kcal/mol): -1676.369585703
Atomization enthalpy at 298.15 K (kcal/mol): -1685.852501711
Atomization free energy at 298.15 K (kcal/mol): -1550.456767308