Molecule SMILES: C#CC1OC=NCC=C1
Rotational constants A, B, C (GHz): 2.47597, 1.52319, 1.28795
Dipole moment mu (Debye): 1.8256
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1044.7877
Zero-point vibrational energy (Hartree): 0.123893
Internal energy at 0 K (Hartree): -400.701438
Internal energy at 298.15 K (Hartree): -400.69323
Enthalpy at 298.15 K (Hartree): -400.692286
Free energy at 298.15 K (Hartree): -400.735005
Heat capacity at 298.15 K (cal/mol K): 30.364
Atomization energy at 0 K (kcal/mol): -1646.384695647
Atomization energy at 298.15 K (kcal/mol): -1655.455338242
Atomization enthalpy at 298.15 K (kcal/mol): -1664.345258245
Atomization free energy at 298.15 K (kcal/mol): -1537.941727812