Molecule SMILES: COC1COCC1(C)O
Rotational constants A, B, C (GHz): 2.20638, 1.49066, 1.15907
Dipole moment mu (Debye): 1.3573
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1175.8249
Zero-point vibrational energy (Hartree): 0.180404
Internal energy at 0 K (Hartree): -461.353259
Internal energy at 298.15 K (Hartree): -461.343261
Enthalpy at 298.15 K (Hartree): -461.342317
Free energy at 298.15 K (Hartree): -461.388025
Heat capacity at 298.15 K (cal/mol K): 36.461
Atomization energy at 0 K (kcal/mol): -1929.9754655261
Atomization energy at 298.15 K (kcal/mol): -1942.365003222
Atomization enthalpy at 298.15 K (kcal/mol): -1954.21990325
Atomization free energy at 298.15 K (kcal/mol): -1788.653536127