Molecule SMILES: O=CC1NC=NC1C#C
Rotational constants A, B, C (GHz): 2.24759, 1.72746, 1.12346
Dipole moment mu (Debye): 1.9202
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1054.935
Zero-point vibrational energy (Hartree): 0.1123
Internal energy at 0 K (Hartree): -416.782863
Internal energy at 298.15 K (Hartree): -416.774753
Enthalpy at 298.15 K (Hartree): -416.773809
Free energy at 298.15 K (Hartree): -416.816168
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1548.875444628
Atomization energy at 298.15 K (kcal/mol): -1557.118402852
Atomization enthalpy at 298.15 K (kcal/mol): -1565.41532685
Atomization free energy at 298.15 K (kcal/mol): -1446.645443402