Molecule SMILES: c1cncc(cc1=O)O
Rotational constants A, B, C (GHz): 2.39821, 1.67325, 0.9856
Dipole moment mu (Debye): 4.0716
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0972
HOMO-LUMO gap (Hartree): 0.147
Electronic spatial extent r2 (Bohr^2): 1101.9067
Zero-point vibrational energy (Hartree): 0.101909
Internal energy at 0 K (Hartree): -436.716107
Internal energy at 298.15 K (Hartree): -436.708644
Enthalpy at 298.15 K (Hartree): -436.7077
Free energy at 298.15 K (Hartree): -436.748667
Heat capacity at 298.15 K (cal/mol K): 27.843
Atomization energy at 0 K (kcal/mol): -1519.2563923191
Atomization energy at 298.15 K (kcal/mol): -1527.016796122
Atomization enthalpy at 298.15 K (kcal/mol): -1534.720724115
Atomization free energy at 298.15 K (kcal/mol): -1423.296461021