Molecule SMILES: CC1(CO)COC(=O)O1
Rotational constants A, B, C (GHz): 2.65741, 1.32395, 1.14561
Dipole moment mu (Debye): 4.1341
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1117.9821
Zero-point vibrational energy (Hartree): 0.135475
Internal energy at 0 K (Hartree): -496.154344
Internal energy at 298.15 K (Hartree): -496.145784
Enthalpy at 298.15 K (Hartree): -496.14484
Free energy at 298.15 K (Hartree): -496.187819
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -1669.1638998561
Atomization energy at 298.15 K (kcal/mol): -1678.900957009
Atomization enthalpy at 298.15 K (kcal/mol): -1688.383873017
Atomization free energy at 298.15 K (kcal/mol): -1553.51775621