Molecule SMILES: CC(C#C)C1=NC=NN1
Rotational constants A, B, C (GHz): 3.24958, 1.27942, 0.96651
Dipole moment mu (Debye): 2.7432
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1182.0977
Zero-point vibrational energy (Hartree): 0.125344
Internal energy at 0 K (Hartree): -396.92671
Internal energy at 298.15 K (Hartree): -396.918371
Enthalpy at 298.15 K (Hartree): -396.917427
Free energy at 298.15 K (Hartree): -396.960358
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1626.8697932561
Atomization energy at 298.15 K (kcal/mol): -1635.857604663
Atomization enthalpy at 298.15 K (kcal/mol): -1644.747524666
Atomization free energy at 298.15 K (kcal/mol): -1518.117463484