Molecule SMILES: OC1C=C(NC1=N)C#C
Rotational constants A, B, C (GHz): 3.78377, 1.11207, 0.88914
Dipole moment mu (Debye): 3.3422
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1240.3789
Zero-point vibrational energy (Hartree): 0.112043
Internal energy at 0 K (Hartree): -416.785948
Internal energy at 298.15 K (Hartree): -416.777575
Enthalpy at 298.15 K (Hartree): -416.776631
Free energy at 298.15 K (Hartree): -416.818901
Heat capacity at 298.15 K (cal/mol K): 31.732
Atomization energy at 0 K (kcal/mol): -1550.8113098931
Atomization energy at 298.15 K (kcal/mol): -1558.8892332501
Atomization enthalpy at 298.15 K (kcal/mol): -1567.186157248
Atomization free energy at 298.15 K (kcal/mol): -1448.360425499