Molecule SMILES: c1cnccc(=O)c1N
Rotational constants A, B, C (GHz): 2.82643, 1.64818, 1.04109
Dipole moment mu (Debye): 3.4493
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 1069.6611
Zero-point vibrational energy (Hartree): 0.115395
Internal energy at 0 K (Hartree): -416.861144
Internal energy at 298.15 K (Hartree): -416.853821
Enthalpy at 298.15 K (Hartree): -416.852876
Free energy at 298.15 K (Hartree): -416.892928
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -1597.997476657
Atomization energy at 298.15 K (kcal/mol): -1606.734284464
Atomization enthalpy at 298.15 K (kcal/mol): -1615.030580953
Atomization free energy at 298.15 K (kcal/mol): -1494.813034242