Molecule SMILES: CC1COCOC1C
Rotational constants A, B, C (GHz): 2.85414, 2.06415, 1.47683
Dipole moment mu (Debye): 1.7262
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 932.702
Zero-point vibrational energy (Hartree): 0.178182
Internal energy at 0 K (Hartree): -386.152288
Internal energy at 298.15 K (Hartree): -386.144333
Enthalpy at 298.15 K (Hartree): -386.143389
Free energy at 298.15 K (Hartree): -386.184078
Heat capacity at 298.15 K (cal/mol K): 30.704
Atomization energy at 0 K (kcal/mol): -1844.3882579981
Atomization energy at 298.15 K (kcal/mol): -1857.171243837
Atomization enthalpy at 298.15 K (kcal/mol): -1868.433775369
Atomization free energy at 298.15 K (kcal/mol): -1710.582003892