Molecule SMILES: CN(C)c1cc([nH]c1)O
Rotational constants A, B, C (GHz): 4.00903, 1.01731, 0.83278
Dipole moment mu (Debye): 0.6275
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.1612
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1375.7437
Zero-point vibrational energy (Hartree): 0.158775
Internal energy at 0 K (Hartree): -419.221974
Internal energy at 298.15 K (Hartree): -419.212318
Enthalpy at 298.15 K (Hartree): -419.211374
Free energy at 298.15 K (Hartree): -419.25633
Heat capacity at 298.15 K (cal/mol K): 35.708
Atomization energy at 0 K (kcal/mol): -1823.736309299
Atomization energy at 298.15 K (kcal/mol): -1834.563349585
Atomization enthalpy at 298.15 K (kcal/mol): -1845.232257603
Atomization free energy at 298.15 K (kcal/mol): -1695.423896488