Molecule SMILES: N=C1NC=NC1CC#C
Rotational constants A, B, C (GHz): 3.38355, 1.14319, 0.89045
Dipole moment mu (Debye): 3.9853
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1253.289
Zero-point vibrational energy (Hartree): 0.124543
Internal energy at 0 K (Hartree): -396.916558
Internal energy at 298.15 K (Hartree): -396.908113
Enthalpy at 298.15 K (Hartree): -396.907168
Free energy at 298.15 K (Hartree): -396.950124
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1620.499321888
Atomization energy at 298.15 K (kcal/mol): -1629.420617341
Atomization enthalpy at 298.15 K (kcal/mol): -1638.309909835
Atomization free energy at 298.15 K (kcal/mol): -1511.695536378