Molecule SMILES: c1c2c([nH]c1O)COC2
Rotational constants A, B, C (GHz): 4.84418, 1.16748, 0.95199
Dipole moment mu (Debye): 2.644
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1166.3315
Zero-point vibrational energy (Hartree): 0.126054
Internal energy at 0 K (Hartree): -437.903569
Internal energy at 298.15 K (Hartree): -437.895677
Enthalpy at 298.15 K (Hartree): -437.894733
Free energy at 298.15 K (Hartree): -437.936116
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1636.5478645631
Atomization energy at 298.15 K (kcal/mol): -1645.816172493
Atomization enthalpy at 298.15 K (kcal/mol): -1654.706092496
Atomization free energy at 298.15 K (kcal/mol): -1527.2088138761