Molecule SMILES: OC(C#C)C1=CN=NN1
Rotational constants A, B, C (GHz): 3.2997, 1.25993, 0.94141
Dipole moment mu (Debye): 4.1409
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1156.4879
Zero-point vibrational energy (Hartree): 0.101008
Internal energy at 0 K (Hartree): -432.816188
Internal energy at 298.15 K (Hartree): -432.808079
Enthalpy at 298.15 K (Hartree): -432.807135
Free energy at 298.15 K (Hartree): -432.849713
Heat capacity at 298.15 K (cal/mol K): 29.365
Atomization energy at 0 K (kcal/mol): -1421.1830107091
Atomization energy at 298.15 K (kcal/mol): -1428.537416189
Atomization enthalpy at 298.15 K (kcal/mol): -1436.241344182
Atomization free energy at 298.15 K (kcal/mol): -1325.46843543