Molecule SMILES: N=C1NN=CC(=C1)C#C
Rotational constants A, B, C (GHz): 3.6544, 1.22109, 0.91526
Dipole moment mu (Debye): 1.7611
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 1187.1301
Zero-point vibrational energy (Hartree): 0.102269
Internal energy at 0 K (Hartree): -395.70855
Internal energy at 298.15 K (Hartree): -395.701012
Enthalpy at 298.15 K (Hartree): -395.700068
Free energy at 298.15 K (Hartree): -395.740603
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1490.31504973
Atomization energy at 298.15 K (kcal/mol): -1498.028390358
Atomization enthalpy at 298.15 K (kcal/mol): -1505.732318351
Atomization free energy at 298.15 K (kcal/mol): -1393.932804875