Molecule SMILES: CC1=CC(O)=COC1=N
Rotational constants A, B, C (GHz): 3.00679, 1.39139, 0.95676
Dipole moment mu (Debye): 3.0549
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1173.2123
Zero-point vibrational energy (Hartree): 0.124278
Internal energy at 0 K (Hartree): -437.919721
Internal energy at 298.15 K (Hartree): -437.911546
Enthalpy at 298.15 K (Hartree): -437.910601
Free energy at 298.15 K (Hartree): -437.952231
Heat capacity at 298.15 K (cal/mol K): 31.29
Atomization energy at 0 K (kcal/mol): -1646.6833899311
Atomization energy at 298.15 K (kcal/mol): -1655.774112814
Atomization enthalpy at 298.15 K (kcal/mol): -1664.663405308
Atomization free energy at 298.15 K (kcal/mol): -1537.321121411