Molecule SMILES: OC(C#C)C1=CC=NN1
Rotational constants A, B, C (GHz): 3.45712, 1.20363, 0.9215
Dipole moment mu (Debye): 2.2105
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1195.9952
Zero-point vibrational energy (Hartree): 0.113282
Internal energy at 0 K (Hartree): -416.781761
Internal energy at 298.15 K (Hartree): -416.773569
Enthalpy at 298.15 K (Hartree): -416.772625
Free energy at 298.15 K (Hartree): -416.815127
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1548.1839297101
Atomization energy at 298.15 K (kcal/mol): -1556.3754321961
Atomization enthalpy at 298.15 K (kcal/mol): -1564.672356194
Atomization free energy at 298.15 K (kcal/mol): -1445.992206533