Molecule SMILES: NC1=C(C#C)C(=N)OC1
Rotational constants A, B, C (GHz): 2.16048, 1.79592, 0.98728
Dipole moment mu (Debye): 5.5349
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1128.5165
Zero-point vibrational energy (Hartree): 0.112634
Internal energy at 0 K (Hartree): -416.807934
Internal energy at 298.15 K (Hartree): -416.799536
Enthalpy at 298.15 K (Hartree): -416.798592
Free energy at 298.15 K (Hartree): -416.840697
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1564.607722767
Atomization energy at 298.15 K (kcal/mol): -1572.669958399
Atomization enthalpy at 298.15 K (kcal/mol): -1580.966882397
Atomization free energy at 298.15 K (kcal/mol): -1462.037611663