Molecule SMILES: c1c2c([nH]n1)CN=CO2
Rotational constants A, B, C (GHz): 3.85728, 1.64212, 1.15997
Dipole moment mu (Debye): 1.4631
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 962.8138
Zero-point vibrational energy (Hartree): 0.105503
Internal energy at 0 K (Hartree): -432.887426
Internal energy at 298.15 K (Hartree): -432.881059
Enthalpy at 298.15 K (Hartree): -432.880115
Free energy at 298.15 K (Hartree): -432.918357
Heat capacity at 298.15 K (cal/mol K): 24.587
Atomization energy at 0 K (kcal/mol): -1465.885496851
Atomization energy at 298.15 K (kcal/mol): -1474.333023009
Atomization enthalpy at 298.15 K (kcal/mol): -1482.036951002
Atomization free energy at 298.15 K (kcal/mol): -1368.543163226