Molecule SMILES: CC1COC(O1)C1CO1
Rotational constants A, B, C (GHz): 4.34582, 1.04748, 0.97811
Dipole moment mu (Debye): 2.8662
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1260.7111
Zero-point vibrational energy (Hartree): 0.158795
Internal energy at 0 K (Hartree): -460.138321
Internal energy at 298.15 K (Hartree): -460.129731
Enthalpy at 298.15 K (Hartree): -460.128787
Free energy at 298.15 K (Hartree): -460.172439
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1795.4425559981
Atomization energy at 298.15 K (kcal/mol): -1806.9385208781
Atomization enthalpy at 298.15 K (kcal/mol): -1817.607428896
Atomization free energy at 298.15 K (kcal/mol): -1667.084962539