Molecule SMILES: OC1C2NC2C1C#C
Rotational constants A, B, C (GHz): 3.31823, 1.97734, 1.58244
Dipole moment mu (Debye): 2.8489
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 832.5025
Zero-point vibrational energy (Hartree): 0.118589
Internal energy at 0 K (Hartree): -362.574611
Internal energy at 298.15 K (Hartree): -362.567372
Enthalpy at 298.15 K (Hartree): -362.566427
Free energy at 298.15 K (Hartree): -362.605957
Heat capacity at 298.15 K (cal/mol K): 27.939
Atomization energy at 0 K (kcal/mol): -1470.647662652
Atomization energy at 298.15 K (kcal/mol): -1479.437181215
Atomization enthalpy at 298.15 K (kcal/mol): -1487.734105213
Atomization free energy at 298.15 K (kcal/mol): -1369.938115733