Molecule SMILES: c1c(c[nH]c1CCO)O
Rotational constants A, B, C (GHz): 5.11718, 0.73569, 0.68122
Dipole moment mu (Debye): 1.7451
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1616.3295
Zero-point vibrational energy (Hartree): 0.147477
Internal energy at 0 K (Hartree): -439.109336
Internal energy at 298.15 K (Hartree): -439.099853
Enthalpy at 298.15 K (Hartree): -439.098909
Free energy at 298.15 K (Hartree): -439.144425
Heat capacity at 298.15 K (cal/mol K): 34.372
Atomization energy at 0 K (kcal/mol): -1765.3258890521
Atomization energy at 298.15 K (kcal/mol): -1775.3729356511
Atomization enthalpy at 298.15 K (kcal/mol): -1785.448847664
Atomization free energy at 298.15 K (kcal/mol): -1644.211004471