Molecule SMILES: OC1C2NC1(C=C2)C#C
Rotational constants A, B, C (GHz): 2.63778, 1.71758, 1.27475
Dipole moment mu (Debye): 1.8714
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 993.8177
Zero-point vibrational energy (Hartree): 0.124553
Internal energy at 0 K (Hartree): -400.662235
Internal energy at 298.15 K (Hartree): -400.654819
Enthalpy at 298.15 K (Hartree): -400.653875
Free energy at 298.15 K (Hartree): -400.693749
Heat capacity at 298.15 K (cal/mol K): 30.262
Atomization energy at 0 K (kcal/mol): -1621.78446032
Atomization energy at 298.15 K (kcal/mol): -1631.352090043
Atomization enthalpy at 298.15 K (kcal/mol): -1640.242010046
Atomization free energy at 298.15 K (kcal/mol): -1512.0532165081