Molecule SMILES: CC12C3C(CN13)C2O
Rotational constants A, B, C (GHz): 3.0302, 2.54674, 1.70401
Dipole moment mu (Debye): 1.1652
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 800.4174
Zero-point vibrational energy (Hartree): 0.142474
Internal energy at 0 K (Hartree): -363.792148
Internal energy at 298.15 K (Hartree): -363.785086
Enthalpy at 298.15 K (Hartree): -363.784142
Free energy at 298.15 K (Hartree): -363.822886
Heat capacity at 298.15 K (cal/mol K): 27.898
Atomization energy at 0 K (kcal/mol): -1606.8114680711
Atomization energy at 298.15 K (kcal/mol): -1617.489161215
Atomization enthalpy at 298.15 K (kcal/mol): -1626.972704732
Atomization free energy at 298.15 K (kcal/mol): -1492.349433908