Molecule SMILES: COCC1OCC1C
Rotational constants A, B, C (GHz): 3.73583, 1.28457, 1.05
Dipole moment mu (Debye): 1.4122
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1177.7523
Zero-point vibrational energy (Hartree): 0.175783
Internal energy at 0 K (Hartree): -386.109533
Internal energy at 298.15 K (Hartree): -386.100336
Enthalpy at 298.15 K (Hartree): -386.099392
Free energy at 298.15 K (Hartree): -386.144426
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1817.559110703
Atomization energy at 298.15 K (kcal/mol): -1829.562730364
Atomization enthalpy at 298.15 K (kcal/mol): -1840.825261896
Atomization free energy at 298.15 K (kcal/mol): -1685.700017024