Molecule SMILES: C1c2c([nH]nn2)N=CO1
Rotational constants A, B, C (GHz): 3.93006, 1.66577, 1.17854
Dipole moment mu (Debye): 2.8676
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 934.5966
Zero-point vibrational energy (Hartree): 0.093447
Internal energy at 0 K (Hartree): -448.93015
Internal energy at 298.15 K (Hartree): -448.923871
Enthalpy at 298.15 K (Hartree): -448.922927
Free energy at 298.15 K (Hartree): -448.96134
Heat capacity at 298.15 K (cal/mol K): 23.477
Atomization energy at 0 K (kcal/mol): -1344.0910200231
Atomization energy at 298.15 K (kcal/mol): -1351.70458672
Atomization enthalpy at 298.15 K (kcal/mol): -1358.815518708
Atomization free energy at 298.15 K (kcal/mol): -1253.288585196