Molecule SMILES: O=C1NC=CC(N1)C#C
Rotational constants A, B, C (GHz): 2.78256, 1.39217, 1.07451
Dipole moment mu (Debye): 3.0423
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1104.5044
Zero-point vibrational energy (Hartree): 0.113856
Internal energy at 0 K (Hartree): -416.82119
Internal energy at 298.15 K (Hartree): -416.81311
Enthalpy at 298.15 K (Hartree): -416.812166
Free energy at 298.15 K (Hartree): -416.854324
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1572.925982071
Atomization energy at 298.15 K (kcal/mol): -1581.1877655651
Atomization enthalpy at 298.15 K (kcal/mol): -1589.484689563
Atomization free energy at 298.15 K (kcal/mol): -1470.5886768061