Molecule SMILES: OC1(C2CO2)C2COC12
Rotational constants A, B, C (GHz): 4.40316, 1.11288, 1.09307
Dipole moment mu (Debye): 2.0572
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1140.5777
Zero-point vibrational energy (Hartree): 0.135053
Internal energy at 0 K (Hartree): -458.877482
Internal energy at 298.15 K (Hartree): -458.869668
Enthalpy at 298.15 K (Hartree): -458.868724
Free energy at 298.15 K (Hartree): -458.909854
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1632.1063558611
Atomization energy at 298.15 K (kcal/mol): -1642.312162237
Atomization enthalpy at 298.15 K (kcal/mol): -1651.795078245
Atomization free energy at 298.15 K (kcal/mol): -1516.02409346