Molecule SMILES: CC(C#C)N1C=NN=C1
Rotational constants A, B, C (GHz): 3.35819, 1.18281, 1.01068
Dipole moment mu (Debye): 6.0158
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1179.7299
Zero-point vibrational energy (Hartree): 0.12426
Internal energy at 0 K (Hartree): -396.903934
Internal energy at 298.15 K (Hartree): -396.895539
Enthalpy at 298.15 K (Hartree): -396.894595
Free energy at 298.15 K (Hartree): -396.937914
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1612.577648272
Atomization energy at 298.15 K (kcal/mol): -1621.530319175
Atomization enthalpy at 298.15 K (kcal/mol): -1630.420239178
Atomization free energy at 298.15 K (kcal/mol): -1504.033651488