Molecule SMILES: OC1C(NC1=N)C#N
Rotational constants A, B, C (GHz): 4.09057, 1.48226, 1.17128
Dipole moment mu (Debye): 4.0284
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 958.0089
Zero-point vibrational energy (Hartree): 0.095362
Internal energy at 0 K (Hartree): -394.772401
Internal energy at 298.15 K (Hartree): -394.764654
Enthalpy at 298.15 K (Hartree): -394.76371
Free energy at 298.15 K (Hartree): -394.804811
Heat capacity at 298.15 K (cal/mol K): 27.348
Atomization energy at 0 K (kcal/mol): -1297.554325074
Atomization energy at 298.15 K (kcal/mol): -1304.2467085591
Atomization enthalpy at 298.15 K (kcal/mol): -1311.358268056
Atomization free energy at 298.15 K (kcal/mol): -1210.267195665