Molecule SMILES: CN1N=C(OC1=N)C#C
Rotational constants A, B, C (GHz): 4.01976, 1.17586, 0.91502
Dipole moment mu (Debye): 1.4061
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1205.3732
Zero-point vibrational energy (Hartree): 0.099877
Internal energy at 0 K (Hartree): -432.841354
Internal energy at 298.15 K (Hartree): -432.832867
Enthalpy at 298.15 K (Hartree): -432.831923
Free energy at 298.15 K (Hartree): -432.875334
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1436.974902203
Atomization energy at 298.15 K (kcal/mol): -1444.092109281
Atomization enthalpy at 298.15 K (kcal/mol): -1451.796037274
Atomization free energy at 298.15 K (kcal/mol): -1341.545843519