Molecule SMILES: OC1(C#C)C2CN2C1=N
Rotational constants A, B, C (GHz): 2.55282, 1.5247, 1.36948
Dipole moment mu (Debye): 4.0966
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1000.6456
Zero-point vibrational energy (Hartree): 0.110673
Internal energy at 0 K (Hartree): -416.713914
Internal energy at 298.15 K (Hartree): -416.705582
Enthalpy at 298.15 K (Hartree): -416.704637
Free energy at 298.15 K (Hartree): -416.74662
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1505.6093265871
Atomization energy at 298.15 K (kcal/mol): -1513.7129778131
Atomization enthalpy at 298.15 K (kcal/mol): -1522.009274302
Atomization free energy at 298.15 K (kcal/mol): -1403.0034474701