Molecule SMILES: CC1C2NC1C2(O)C#C
Rotational constants A, B, C (GHz): 3.69699, 1.26202, 1.06012
Dipole moment mu (Debye): 1.8507
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1156.652
Zero-point vibrational energy (Hartree): 0.146042
Internal energy at 0 K (Hartree): -401.83802
Internal energy at 298.15 K (Hartree): -401.82936
Enthalpy at 298.15 K (Hartree): -401.828415
Free energy at 298.15 K (Hartree): -401.870671
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1731.748509971
Atomization energy at 298.15 K (kcal/mol): -1742.3126239861
Atomization enthalpy at 298.15 K (kcal/mol): -1752.38790849
Atomization free energy at 298.15 K (kcal/mol): -1609.3597821201