Molecule SMILES: Cc1c(cc(o1)N)OC
Rotational constants A, B, C (GHz): 2.42837, 1.35572, 0.8806
Dipole moment mu (Debye): 2.2354
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.1659
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1306.9128
Zero-point vibrational energy (Hartree): 0.146383
Internal energy at 0 K (Hartree): -439.1044
Internal energy at 298.15 K (Hartree): -439.094694
Enthalpy at 298.15 K (Hartree): -439.09375
Free energy at 298.15 K (Hartree): -439.139349
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -1762.2285046281
Atomization energy at 298.15 K (kcal/mol): -1772.1356167201
Atomization enthalpy at 298.15 K (kcal/mol): -1782.211528733
Atomization free energy at 298.15 K (kcal/mol): -1641.025768787