Molecule SMILES: OC1C2NC1C=C2
Rotational constants A, B, C (GHz): 5.53515, 2.59997, 2.56591
Dipole moment mu (Debye): 1.9229
Isotropic polarizability alpha (Bohr^3): 57.46
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 586.6598
Zero-point vibrational energy (Hartree): 0.116177
Internal energy at 0 K (Hartree): -324.522751
Internal energy at 298.15 K (Hartree): -324.51752
Enthalpy at 298.15 K (Hartree): -324.516576
Free energy at 298.15 K (Hartree): -324.551381
Heat capacity at 298.15 K (cal/mol K): 21.639
Atomization energy at 0 K (kcal/mol): -1341.9530968601
Atomization energy at 298.15 K (kcal/mol): -1351.113473242
Atomization enthalpy at 298.15 K (kcal/mol): -1358.818656253
Atomization free energy at 298.15 K (kcal/mol): -1248.666353902