Molecule SMILES: CNc1cc([nH]c1)OC
Rotational constants A, B, C (GHz): 4.83899, 0.88589, 0.75733
Dipole moment mu (Debye): 0.991
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.1603
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1508.621
Zero-point vibrational energy (Hartree): 0.159441
Internal energy at 0 K (Hartree): -419.218733
Internal energy at 298.15 K (Hartree): -419.209125
Enthalpy at 298.15 K (Hartree): -419.208181
Free energy at 298.15 K (Hartree): -419.253161
Heat capacity at 298.15 K (cal/mol K): 35.029
Atomization energy at 0 K (kcal/mol): -1821.70255263
Atomization energy at 298.15 K (kcal/mol): -1832.559713348
Atomization enthalpy at 298.15 K (kcal/mol): -1843.228621366
Atomization free energy at 298.15 K (kcal/mol): -1693.435320467