Molecule SMILES: COCC1CO1
Rotational constants A, B, C (GHz): 12.94847, 1.75438, 1.68147
Dipole moment mu (Debye): 2.483
Isotropic polarizability alpha (Bohr^3): 50.75
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 738.5038
Zero-point vibrational energy (Hartree): 0.118336
Internal energy at 0 K (Hartree): -307.526911
Internal energy at 298.15 K (Hartree): -307.520151
Enthalpy at 298.15 K (Hartree): -307.519207
Free energy at 298.15 K (Hartree): -307.557716
Heat capacity at 298.15 K (cal/mol K): 22.684
Atomization energy at 0 K (kcal/mol): -1260.339903829
Atomization energy at 298.15 K (kcal/mol): -1268.540191441
Atomization enthalpy at 298.15 K (kcal/mol): -1276.246001961
Atomization free energy at 298.15 K (kcal/mol): -1170.911713712