Molecule SMILES: c1c2c(on1)CN=CO2
Rotational constants A, B, C (GHz): 3.86442, 1.66203, 1.17054
Dipole moment mu (Debye): 1.8161
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 942.6833
Zero-point vibrational energy (Hartree): 0.092167
Internal energy at 0 K (Hartree): -452.736247
Internal energy at 298.15 K (Hartree): -452.730076
Enthalpy at 298.15 K (Hartree): -452.729132
Free energy at 298.15 K (Hartree): -452.767067
Heat capacity at 298.15 K (cal/mol K): 23.591
Atomization energy at 0 K (kcal/mol): -1383.290252235
Atomization energy at 298.15 K (kcal/mol): -1390.972217413
Atomization enthalpy at 298.15 K (kcal/mol): -1398.083149401
Atomization free energy at 298.15 K (kcal/mol): -1292.615829244