Molecule SMILES: CN1C=C(OC1=N)C#C
Rotational constants A, B, C (GHz): 4.0724, 1.12871, 0.88875
Dipole moment mu (Debye): 2.8651
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1248.4333
Zero-point vibrational energy (Hartree): 0.111603
Internal energy at 0 K (Hartree): -416.80037
Internal energy at 298.15 K (Hartree): -416.791686
Enthalpy at 298.15 K (Hartree): -416.790742
Free energy at 298.15 K (Hartree): -416.834487
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1559.861244691
Atomization energy at 298.15 K (kcal/mol): -1567.744012749
Atomization enthalpy at 298.15 K (kcal/mol): -1576.040936747
Atomization free energy at 298.15 K (kcal/mol): -1458.140780773