Molecule SMILES: CC1=CC=C(O)OC1=N
Rotational constants A, B, C (GHz): 3.16351, 1.39739, 0.97502
Dipole moment mu (Debye): 2.0175
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1159.1065
Zero-point vibrational energy (Hartree): 0.124447
Internal energy at 0 K (Hartree): -437.935809
Internal energy at 298.15 K (Hartree): -437.927704
Enthalpy at 298.15 K (Hartree): -437.92676
Free energy at 298.15 K (Hartree): -437.968271
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1656.7787547231
Atomization energy at 298.15 K (kcal/mol): -1665.9134032361
Atomization enthalpy at 298.15 K (kcal/mol): -1674.8033232391
Atomization free energy at 298.15 K (kcal/mol): -1547.3863657711