Molecule SMILES: COCC1(C)OC1C
Rotational constants A, B, C (GHz): 3.36737, 1.27631, 1.0609
Dipole moment mu (Debye): 2.4481
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1201.9705
Zero-point vibrational energy (Hartree): 0.173726
Internal energy at 0 K (Hartree): -386.117617
Internal energy at 298.15 K (Hartree): -386.10785
Enthalpy at 298.15 K (Hartree): -386.106906
Free energy at 298.15 K (Hartree): -386.152257
Heat capacity at 298.15 K (cal/mol K): 34.45
Atomization energy at 0 K (kcal/mol): -1822.6318934591
Atomization energy at 298.15 K (kcal/mol): -1834.2778329901
Atomization enthalpy at 298.15 K (kcal/mol): -1845.540364522
Atomization free energy at 298.15 K (kcal/mol): -1690.614040003