Molecule SMILES: CC(C)(C=O)C(=O)OC
Rotational constants A, B, C (GHz): 2.85569, 1.11342, 0.98894
Dipole moment mu (Debye): 3.771
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1283.0721
Zero-point vibrational energy (Hartree): 0.154908
Internal energy at 0 K (Hartree): -460.209871
Internal energy at 298.15 K (Hartree): -460.199066
Enthalpy at 298.15 K (Hartree): -460.198122
Free energy at 298.15 K (Hartree): -460.246696
Heat capacity at 298.15 K (cal/mol K): 36.922
Atomization energy at 0 K (kcal/mol): -1840.3408249481
Atomization energy at 298.15 K (kcal/mol): -1850.4468573931
Atomization enthalpy at 298.15 K (kcal/mol): -1861.115765411
Atomization free energy at 298.15 K (kcal/mol): -1713.681898352