Molecule SMILES: Cc1ccc(=O)oc1N
Rotational constants A, B, C (GHz): 3.06729, 1.4209, 0.9775
Dipole moment mu (Debye): 5.49
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1156.3095
Zero-point vibrational energy (Hartree): 0.124328
Internal energy at 0 K (Hartree): -437.961551
Internal energy at 298.15 K (Hartree): -437.953196
Enthalpy at 298.15 K (Hartree): -437.952251
Free energy at 298.15 K (Hartree): -437.994312
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1672.932091401
Atomization energy at 298.15 K (kcal/mol): -1681.909862664
Atomization enthalpy at 298.15 K (kcal/mol): -1690.799155158
Atomization free energy at 298.15 K (kcal/mol): -1563.72732764