Molecule SMILES: C#CC1OC=NC1C#C
Rotational constants A, B, C (GHz): 2.13225, 1.88155, 1.10714
Dipole moment mu (Debye): 1.4878
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1048.0219
Zero-point vibrational energy (Hartree): 0.099285
Internal energy at 0 K (Hartree): -399.477525
Internal energy at 298.15 K (Hartree): -399.469293
Enthalpy at 298.15 K (Hartree): -399.468349
Free energy at 298.15 K (Hartree): -399.511227
Heat capacity at 298.15 K (cal/mol K): 30.09
Atomization energy at 0 K (kcal/mol): -1506.2198928441
Atomization energy at 298.15 K (kcal/mol): -1513.498369735
Atomization enthalpy at 298.15 K (kcal/mol): -1521.202297728
Atomization free energy at 298.15 K (kcal/mol): -1411.232600496