Molecule SMILES: c1c2c(n[nH]1)CN=CO2
Rotational constants A, B, C (GHz): 3.82496, 1.66211, 1.16689
Dipole moment mu (Debye): 2.929
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 959.2461
Zero-point vibrational energy (Hartree): 0.105256
Internal energy at 0 K (Hartree): -432.889119
Internal energy at 298.15 K (Hartree): -432.882728
Enthalpy at 298.15 K (Hartree): -432.881783
Free energy at 298.15 K (Hartree): -432.920039
Heat capacity at 298.15 K (cal/mol K): 24.854
Atomization energy at 0 K (kcal/mol): -1466.947869588
Atomization energy at 298.15 K (kcal/mol): -1475.38033553
Atomization enthalpy at 298.15 K (kcal/mol): -1483.083636014
Atomization free energy at 298.15 K (kcal/mol): -1369.598633364