Molecule SMILES: O=CN1C=NCC1C#C
Rotational constants A, B, C (GHz): 2.18123, 1.62328, 0.99949
Dipole moment mu (Debye): 3.4366
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1134.6728
Zero-point vibrational energy (Hartree): 0.1126
Internal energy at 0 K (Hartree): -416.803729
Internal energy at 298.15 K (Hartree): -416.795476
Enthalpy at 298.15 K (Hartree): -416.794532
Free energy at 298.15 K (Hartree): -416.837466
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1561.969047422
Atomization energy at 298.15 K (kcal/mol): -1570.122271859
Atomization enthalpy at 298.15 K (kcal/mol): -1578.419195857
Atomization free energy at 298.15 K (kcal/mol): -1460.010130084