Molecule SMILES: c1coc2c1CN=CO2
Rotational constants A, B, C (GHz): 3.81783, 1.67389, 1.172
Dipole moment mu (Debye): 1.2882
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 960.3974
Zero-point vibrational energy (Hartree): 0.104099
Internal energy at 0 K (Hartree): -436.715437
Internal energy at 298.15 K (Hartree): -436.709089
Enthalpy at 298.15 K (Hartree): -436.708145
Free energy at 298.15 K (Hartree): -436.746349
Heat capacity at 298.15 K (cal/mol K): 24.709
Atomization energy at 0 K (kcal/mol): -1518.8359612891
Atomization energy at 298.15 K (kcal/mol): -1527.296037627
Atomization enthalpy at 298.15 K (kcal/mol): -1534.99996562
Atomization free energy at 298.15 K (kcal/mol): -1421.841895159