Molecule SMILES: c1c[nH]cnc1=O
Rotational constants A, B, C (GHz): 5.86771, 2.83938, 1.91346
Dipole moment mu (Debye): 7.3926
Isotropic polarizability alpha (Bohr^3): 54.43
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 604.9605
Zero-point vibrational energy (Hartree): 0.081579
Internal energy at 0 K (Hartree): -339.489014
Internal energy at 298.15 K (Hartree): -339.483703
Enthalpy at 298.15 K (Hartree): -339.482759
Free energy at 298.15 K (Hartree): -339.518156
Heat capacity at 298.15 K (cal/mol K): 19.72
Atomization energy at 0 K (kcal/mol): -1172.521274297
Atomization energy at 298.15 K (kcal/mol): -1178.965164218
Atomization enthalpy at 298.15 K (kcal/mol): -1184.891359214
Atomization free energy at 298.15 K (kcal/mol): -1099.304151686