Molecule SMILES: N=C1NC=NN1CC#C
Rotational constants A, B, C (GHz): 3.02591, 1.28827, 1.02904
Dipole moment mu (Debye): 3.4146
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1144.6549
Zero-point vibrational energy (Hartree): 0.112873
Internal energy at 0 K (Hartree): -412.954793
Internal energy at 298.15 K (Hartree): -412.946353
Enthalpy at 298.15 K (Hartree): -412.945409
Free energy at 298.15 K (Hartree): -412.988836
Heat capacity at 298.15 K (cal/mol K): 30.765
Atomization energy at 0 K (kcal/mol): -1495.887957159
Atomization energy at 298.15 K (kcal/mol): -1503.923209904
Atomization enthalpy at 298.15 K (kcal/mol): -1512.220133902
Atomization free energy at 298.15 K (kcal/mol): -1393.760867409