Molecule SMILES: O=CC12OC3C4C3C1C24
Rotational constants A, B, C (GHz): 4.2706, 1.54985, 1.35972
Dipole moment mu (Debye): 2.9828
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 916.4422
Zero-point vibrational energy (Hartree): 0.112722
Internal energy at 0 K (Hartree): -420.574424
Internal energy at 298.15 K (Hartree): -420.567962
Enthalpy at 298.15 K (Hartree): -420.567018
Free energy at 298.15 K (Hartree): -420.605363
Heat capacity at 298.15 K (cal/mol K): 25.78
Atomization energy at 0 K (kcal/mol): -1578.9532060161
Atomization energy at 298.15 K (kcal/mol): -1588.2309265811
Atomization enthalpy at 298.15 K (kcal/mol): -1596.527850579
Atomization free energy at 298.15 K (kcal/mol): -1475.598708662