Molecule SMILES: c1c(c2n(n1)C=CC2)O
Rotational constants A, B, C (GHz): 3.35564, 1.65363, 1.11535
Dipole moment mu (Debye): 1.3567
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1015.1391
Zero-point vibrational energy (Hartree): 0.115236
Internal energy at 0 K (Hartree): -416.825634
Internal energy at 298.15 K (Hartree): -416.818706
Enthalpy at 298.15 K (Hartree): -416.817762
Free energy at 298.15 K (Hartree): -416.856823
Heat capacity at 298.15 K (cal/mol K): 27.135
Atomization energy at 0 K (kcal/mol): -1575.714632067
Atomization energy at 298.15 K (kcal/mol): -1584.6993059291
Atomization enthalpy at 298.15 K (kcal/mol): -1592.996229927
Atomization free energy at 298.15 K (kcal/mol): -1472.1568217971