Molecule SMILES: N=CN1C=NCC1C#C
Rotational constants A, B, C (GHz): 2.16501, 1.63272, 0.99461
Dipole moment mu (Debye): 3.4324
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1157.9525
Zero-point vibrational energy (Hartree): 0.124898
Internal energy at 0 K (Hartree): -396.904237
Internal energy at 298.15 K (Hartree): -396.895763
Enthalpy at 298.15 K (Hartree): -396.894819
Free energy at 298.15 K (Hartree): -396.938219
Heat capacity at 298.15 K (cal/mol K): 30.505
Atomization energy at 0 K (kcal/mol): -1612.767783499
Atomization energy at 298.15 K (kcal/mol): -1621.670881191
Atomization enthalpy at 298.15 K (kcal/mol): -1630.560801194
Atomization free energy at 298.15 K (kcal/mol): -1504.225041733