Molecule SMILES: c1c2c(c([nH]1)O)COC2
Rotational constants A, B, C (GHz): 3.25361, 1.48875, 1.03545
Dipole moment mu (Debye): 2.2912
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1086.2003
Zero-point vibrational energy (Hartree): 0.12609
Internal energy at 0 K (Hartree): -437.904227
Internal energy at 298.15 K (Hartree): -437.896293
Enthalpy at 298.15 K (Hartree): -437.895349
Free energy at 298.15 K (Hartree): -437.937007
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1636.9607654851
Atomization energy at 298.15 K (kcal/mol): -1646.202718037
Atomization enthalpy at 298.15 K (kcal/mol): -1655.09263804
Atomization free energy at 298.15 K (kcal/mol): -1527.767924395