Molecule SMILES: CC1=C(NC(=N)O1)C#C
Rotational constants A, B, C (GHz): 2.93328, 1.32705, 0.91892
Dipole moment mu (Debye): 3.1188
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1208.0104
Zero-point vibrational energy (Hartree): 0.111123
Internal energy at 0 K (Hartree): -416.812176
Internal energy at 298.15 K (Hartree): -416.803293
Enthalpy at 298.15 K (Hartree): -416.802349
Free energy at 298.15 K (Hartree): -416.845886
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1567.269615945
Atomization energy at 298.15 K (kcal/mol): -1575.027509712
Atomization enthalpy at 298.15 K (kcal/mol): -1583.32443371
Atomization free energy at 298.15 K (kcal/mol): -1465.293755864