Molecule SMILES: CN=c1[nH]c(n[nH]1)C=O
Rotational constants A, B, C (GHz): 6.8459, 0.87226, 0.77747
Dipole moment mu (Debye): 2.0563
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1328
Electronic spatial extent r2 (Bohr^2): 1396.7496
Zero-point vibrational energy (Hartree): 0.112195
Internal energy at 0 K (Hartree): -450.134438
Internal energy at 298.15 K (Hartree): -450.125588
Enthalpy at 298.15 K (Hartree): -450.124644
Free energy at 298.15 K (Hartree): -450.168403
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -1471.940958701
Atomization energy at 298.15 K (kcal/mol): -1479.718305247
Atomization enthalpy at 298.15 K (kcal/mol): -1488.015229245
Atomization free energy at 298.15 K (kcal/mol): -1369.508899577