Molecule SMILES: CC1OC(C2CO2)C1C
Rotational constants A, B, C (GHz): 2.34927, 1.43351, 1.29442
Dipole moment mu (Debye): 1.5154
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1132.551
Zero-point vibrational energy (Hartree): 0.181501
Internal energy at 0 K (Hartree): -424.192853
Internal energy at 298.15 K (Hartree): -424.183683
Enthalpy at 298.15 K (Hartree): -424.182739
Free energy at 298.15 K (Hartree): -424.226647
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -1965.9951096351
Atomization energy at 298.15 K (kcal/mol): -1978.904852292
Atomization enthalpy at 298.15 K (kcal/mol): -1990.7597523201
Atomization free energy at 298.15 K (kcal/mol): -1824.31926516