Molecule SMILES: OC1C2NC(=NC12)C#N
Rotational constants A, B, C (GHz): 3.70887, 1.25289, 1.20078
Dipole moment mu (Debye): 4.467
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1033.8475
Zero-point vibrational energy (Hartree): 0.101945
Internal energy at 0 K (Hartree): -432.857517
Internal energy at 298.15 K (Hartree): -432.849888
Enthalpy at 298.15 K (Hartree): -432.848944
Free energy at 298.15 K (Hartree): -432.889667
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1447.11733017
Atomization energy at 298.15 K (kcal/mol): -1454.7729399701
Atomization enthalpy at 298.15 K (kcal/mol): -1462.476867963
Atomization free energy at 298.15 K (kcal/mol): -1350.539930016