Molecule SMILES: CNc1ccn[nH]c1=O
Rotational constants A, B, C (GHz): 2.81189, 1.48855, 0.9793
Dipole moment mu (Debye): 3.223
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1153.6938
Zero-point vibrational energy (Hartree): 0.126917
Internal energy at 0 K (Hartree): -434.11591
Internal energy at 298.15 K (Hartree): -434.107809
Enthalpy at 298.15 K (Hartree): -434.106864
Free energy at 298.15 K (Hartree): -434.148943
Heat capacity at 298.15 K (cal/mol K): 29.767
Atomization energy at 0 K (kcal/mol): -1608.918643293
Atomization energy at 298.15 K (kcal/mol): -1618.055174333
Atomization enthalpy at 298.15 K (kcal/mol): -1626.944466827
Atomization free energy at 298.15 K (kcal/mol): -1499.524371814