Molecule SMILES: OC1C2NC1C(=C2)C#C
Rotational constants A, B, C (GHz): 4.00612, 1.13749, 1.0522
Dipole moment mu (Debye): 1.5498
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1147.872
Zero-point vibrational energy (Hartree): 0.125214
Internal energy at 0 K (Hartree): -400.670422
Internal energy at 298.15 K (Hartree): -400.663047
Enthalpy at 298.15 K (Hartree): -400.662102
Free energy at 298.15 K (Hartree): -400.702096
Heat capacity at 298.15 K (cal/mol K): 29.774
Atomization energy at 0 K (kcal/mol): -1626.921876503
Atomization energy at 298.15 K (kcal/mol): -1636.515234095
Atomization enthalpy at 298.15 K (kcal/mol): -1645.404526589
Atomization free energy at 298.15 K (kcal/mol): -1517.291034131