Molecule SMILES: O=COCC1CO1
Rotational constants A, B, C (GHz): 7.18579, 1.47573, 1.30819
Dipole moment mu (Debye): 5.013
Isotropic polarizability alpha (Bohr^3): 51.44
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 869.569
Zero-point vibrational energy (Hartree): 0.100407
Internal energy at 0 K (Hartree): -381.580932
Internal energy at 298.15 K (Hartree): -381.57388
Enthalpy at 298.15 K (Hartree): -381.572936
Free energy at 298.15 K (Hartree): -381.613012
Heat capacity at 298.15 K (cal/mol K): 23.526
Atomization energy at 0 K (kcal/mol): -1254.0572837211
Atomization energy at 298.15 K (kcal/mol): -1261.185785961
Atomization enthalpy at 298.15 K (kcal/mol): -1268.297972967
Atomization free energy at 298.15 K (kcal/mol): -1169.416987274