Molecule SMILES: Cc1c(cc([nH]1)OC)O
Rotational constants A, B, C (GHz): 3.36586, 1.09093, 0.83254
Dipole moment mu (Debye): 1.9293
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.1625
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1368.0541
Zero-point vibrational energy (Hartree): 0.145907
Internal energy at 0 K (Hartree): -439.109943
Internal energy at 298.15 K (Hartree): -439.099793
Enthalpy at 298.15 K (Hartree): -439.098849
Free energy at 298.15 K (Hartree): -439.145877
Heat capacity at 298.15 K (cal/mol K): 35.437
Atomization energy at 0 K (kcal/mol): -1765.7067870151
Atomization energy at 298.15 K (kcal/mol): -1775.3352851111
Atomization enthalpy at 298.15 K (kcal/mol): -1785.411197124
Atomization free energy at 298.15 K (kcal/mol): -1645.122147539