Molecule SMILES: C1COc2c(n[nH]n2)O1
Rotational constants A, B, C (GHz): 3.60909, 1.7265, 1.20597
Dipole moment mu (Debye): 1.886
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 943.2058
Zero-point vibrational energy (Hartree): 0.104827
Internal energy at 0 K (Hartree): -469.993797
Internal energy at 298.15 K (Hartree): -469.987284
Enthalpy at 298.15 K (Hartree): -469.98634
Free energy at 298.15 K (Hartree): -470.024708
Heat capacity at 298.15 K (cal/mol K): 25.023
Atomization energy at 0 K (kcal/mol): -1395.958403927
Atomization energy at 298.15 K (kcal/mol): -1404.313686262
Atomization enthalpy at 298.15 K (kcal/mol): -1412.017614255
Atomization free energy at 298.15 K (kcal/mol): -1298.34749645