Molecule SMILES: COCC1(CC1)OC
Rotational constants A, B, C (GHz): 3.37741, 1.32698, 1.09043
Dipole moment mu (Debye): 1.5924
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1167.9036
Zero-point vibrational energy (Hartree): 0.174397
Internal energy at 0 K (Hartree): -386.09989
Internal energy at 298.15 K (Hartree): -386.090329
Enthalpy at 298.15 K (Hartree): -386.089385
Free energy at 298.15 K (Hartree): -386.134565
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1811.5080414161
Atomization energy at 298.15 K (kcal/mol): -1823.2832478011
Atomization enthalpy at 298.15 K (kcal/mol): -1834.545779333
Atomization free energy at 298.15 K (kcal/mol): -1679.512150775