Molecule SMILES: CC1(OCCC(=O)O1)C
Rotational constants A, B, C (GHz): 2.50084, 1.48101, 1.19309
Dipole moment mu (Debye): 3.5298
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1116.1039
Zero-point vibrational energy (Hartree): 0.157896
Internal energy at 0 K (Hartree): -460.216355
Internal energy at 298.15 K (Hartree): -460.207448
Enthalpy at 298.15 K (Hartree): -460.206504
Free energy at 298.15 K (Hartree): -460.250056
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -1844.4095933041
Atomization energy at 298.15 K (kcal/mol): -1855.7066378311
Atomization enthalpy at 298.15 K (kcal/mol): -1866.375545849
Atomization free energy at 298.15 K (kcal/mol): -1715.7903285921