Molecule SMILES: CC(=O)CC1OC1C=O
Rotational constants A, B, C (GHz): 3.82056, 0.76977, 0.6912
Dipole moment mu (Debye): 2.7858
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1596.8056
Zero-point vibrational energy (Hartree): 0.131519
Internal energy at 0 K (Hartree): -458.966702
Internal energy at 298.15 K (Hartree): -458.957004
Enthalpy at 298.15 K (Hartree): -458.95606
Free energy at 298.15 K (Hartree): -459.00308
Heat capacity at 298.15 K (cal/mol K): 33.211
Atomization energy at 0 K (kcal/mol): -1688.0927088411
Atomization energy at 298.15 K (kcal/mol): -1697.116288261
Atomization enthalpy at 298.15 K (kcal/mol): -1706.599204269
Atomization free energy at 298.15 K (kcal/mol): -1574.524247494