Molecule SMILES: OC1C2NC=NC12C#N
Rotational constants A, B, C (GHz): 2.90578, 1.52932, 1.30021
Dipole moment mu (Debye): 5.3891
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 969.578
Zero-point vibrational energy (Hartree): 0.101717
Internal energy at 0 K (Hartree): -432.860942
Internal energy at 298.15 K (Hartree): -432.853175
Enthalpy at 298.15 K (Hartree): -432.85223
Free energy at 298.15 K (Hartree): -432.893092
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1449.266548495
Atomization energy at 298.15 K (kcal/mol): -1456.8355620531
Atomization enthalpy at 298.15 K (kcal/mol): -1464.538862537
Atomization free energy at 298.15 K (kcal/mol): -1352.6891483411