Molecule SMILES: Cc1cc([nH]c1N)OC
Rotational constants A, B, C (GHz): 3.30028, 1.09029, 0.83173
Dipole moment mu (Debye): 0.214
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.1711
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1392.4369
Zero-point vibrational energy (Hartree): 0.15886
Internal energy at 0 K (Hartree): -419.232526
Internal energy at 298.15 K (Hartree): -419.222514
Enthalpy at 298.15 K (Hartree): -419.22157
Free energy at 298.15 K (Hartree): -419.267615
Heat capacity at 298.15 K (cal/mol K): 35.889
Atomization energy at 0 K (kcal/mol): -1830.3577842671
Atomization energy at 298.15 K (kcal/mol): -1840.961431349
Atomization enthalpy at 298.15 K (kcal/mol): -1851.630339367
Atomization free energy at 298.15 K (kcal/mol): -1702.5053355531