Molecule SMILES: OC1C=CC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.10217, 1.42108, 0.99827
Dipole moment mu (Debye): 0.8105
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1106.1362
Zero-point vibrational energy (Hartree): 0.11425
Internal energy at 0 K (Hartree): -453.997278
Internal energy at 298.15 K (Hartree): -453.989713
Enthalpy at 298.15 K (Hartree): -453.988769
Free energy at 298.15 K (Hartree): -454.029496
Heat capacity at 298.15 K (cal/mol K): 29.094
Atomization energy at 0 K (kcal/mol): -1546.7469341001
Atomization energy at 298.15 K (kcal/mol): -1555.3312572201
Atomization enthalpy at 298.15 K (kcal/mol): -1563.6281812181
Atomization free energy at 298.15 K (kcal/mol): -1443.5788069191