Molecule SMILES: CNc1nc([nH]n1)C=O
Rotational constants A, B, C (GHz): 5.50742, 0.91997, 0.79396
Dipole moment mu (Debye): 3.4459
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 1374.6885
Zero-point vibrational energy (Hartree): 0.113755
Internal energy at 0 K (Hartree): -450.154458
Internal energy at 298.15 K (Hartree): -450.146025
Enthalpy at 298.15 K (Hartree): -450.145081
Free energy at 298.15 K (Hartree): -450.187945
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1484.503688881
Atomization energy at 298.15 K (kcal/mol): -1492.54270668
Atomization enthalpy at 298.15 K (kcal/mol): -1500.839630678
Atomization free energy at 298.15 K (kcal/mol): -1381.771680455