Molecule SMILES: CC(=O)C1(C)OC1C=O
Rotational constants A, B, C (GHz): 2.17005, 1.27034, 1.09273
Dipole moment mu (Debye): 2.6043
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1201.1425
Zero-point vibrational energy (Hartree): 0.130706
Internal energy at 0 K (Hartree): -458.970426
Internal energy at 298.15 K (Hartree): -458.960483
Enthalpy at 298.15 K (Hartree): -458.959538
Free energy at 298.15 K (Hartree): -459.005941
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -1690.4295523571
Atomization energy at 298.15 K (kcal/mol): -1699.2993920721
Atomization enthalpy at 298.15 K (kcal/mol): -1708.7816805711
Atomization free energy at 298.15 K (kcal/mol): -1576.3195507431