Molecule SMILES: CC1OC(CO)CC1=O
Rotational constants A, B, C (GHz): 2.6222, 1.27171, 1.02969
Dipole moment mu (Debye): 0.9516
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1204.9062
Zero-point vibrational energy (Hartree): 0.158077
Internal energy at 0 K (Hartree): -460.186563
Internal energy at 298.15 K (Hartree): -460.177436
Enthalpy at 298.15 K (Hartree): -460.176492
Free energy at 298.15 K (Hartree): -460.221088
Heat capacity at 298.15 K (cal/mol K): 33.591
Atomization energy at 0 K (kcal/mol): -1825.7148451761
Atomization energy at 298.15 K (kcal/mol): -1836.8738377231
Atomization enthalpy at 298.15 K (kcal/mol): -1847.542745741
Atomization free energy at 298.15 K (kcal/mol): -1697.6126478801