Molecule SMILES: N=C1NN=C(C=C1)C#C
Rotational constants A, B, C (GHz): 5.71852, 1.04696, 0.88494
Dipole moment mu (Debye): 1.4225
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 1226.0744
Zero-point vibrational energy (Hartree): 0.102225
Internal energy at 0 K (Hartree): -395.707532
Internal energy at 298.15 K (Hartree): -395.700032
Enthalpy at 298.15 K (Hartree): -395.699087
Free energy at 298.15 K (Hartree): -395.739517
Heat capacity at 298.15 K (cal/mol K): 28.861
Atomization energy at 0 K (kcal/mol): -1489.676245568
Atomization energy at 298.15 K (kcal/mol): -1497.413431538
Atomization enthalpy at 298.15 K (kcal/mol): -1505.116732022
Atomization free energy at 298.15 K (kcal/mol): -1393.251330101