Molecule SMILES: COCC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.62227, 0.69899, 0.67465
Dipole moment mu (Debye): 1.792
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1719.2663
Zero-point vibrational energy (Hartree): 0.180881
Internal energy at 0 K (Hartree): -424.181564
Internal energy at 298.15 K (Hartree): -424.172134
Enthalpy at 298.15 K (Hartree): -424.17119
Free energy at 298.15 K (Hartree): -424.216677
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -1958.9111605341
Atomization energy at 298.15 K (kcal/mol): -1971.6577508511
Atomization enthalpy at 298.15 K (kcal/mol): -1983.512650879
Atomization free energy at 298.15 K (kcal/mol): -1818.0630004301