Molecule SMILES: N=C1C=C(NC=N1)C#C
Rotational constants A, B, C (GHz): 3.80444, 1.21765, 0.92242
Dipole moment mu (Debye): 5.7651
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1178.4746
Zero-point vibrational energy (Hartree): 0.102625
Internal energy at 0 K (Hartree): -395.733652
Internal energy at 298.15 K (Hartree): -395.726034
Enthalpy at 298.15 K (Hartree): -395.72509
Free energy at 298.15 K (Hartree): -395.765862
Heat capacity at 298.15 K (cal/mol K): 28.876
Atomization energy at 0 K (kcal/mol): -1506.066780648
Atomization energy at 298.15 K (kcal/mol): -1513.7299205561
Atomization enthalpy at 298.15 K (kcal/mol): -1521.433848549
Atomization free energy at 298.15 K (kcal/mol): -1409.783054706