Molecule SMILES: CNc1c([nH]nn1)CO
Rotational constants A, B, C (GHz): 2.91041, 1.19543, 0.86677
Dipole moment mu (Debye): 5.3261
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1304.1912
Zero-point vibrational energy (Hartree): 0.13689
Internal energy at 0 K (Hartree): -451.307121
Internal energy at 298.15 K (Hartree): -451.297964
Enthalpy at 298.15 K (Hartree): -451.29702
Free energy at 298.15 K (Hartree): -451.341968
Heat capacity at 298.15 K (cal/mol K): 32.162
Atomization energy at 0 K (kcal/mol): -1579.958475434
Atomization energy at 298.15 K (kcal/mol): -1589.320282205
Atomization enthalpy at 298.15 K (kcal/mol): -1598.803198213
Atomization free energy at 298.15 K (kcal/mol): -1464.708917476