Molecule SMILES: COC1COC(C)(C)C1
Rotational constants A, B, C (GHz): 3.19929, 1.08207, 1.02223
Dipole moment mu (Debye): 1.5477
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1329.2129
Zero-point vibrational energy (Hartree): 0.204132
Internal energy at 0 K (Hartree): -425.4336
Internal energy at 298.15 K (Hartree): -425.423531
Enthalpy at 298.15 K (Hartree): -425.422587
Free energy at 298.15 K (Hartree): -425.468675
Heat capacity at 298.15 K (cal/mol K): 37.537
Atomization energy at 0 K (kcal/mol): -2116.7233989441
Atomization energy at 298.15 K (kcal/mol): -2130.8461164981
Atomization enthalpy at 298.15 K (kcal/mol): -2143.8870085361
Atomization free energy at 298.15 K (kcal/mol): -1962.480431726