Molecule SMILES: COC(=O)C1CC(=O)C1
Rotational constants A, B, C (GHz): 5.51484, 0.79043, 0.78307
Dipole moment mu (Debye): 3.5632
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1470.6479
Zero-point vibrational energy (Hartree): 0.133765
Internal energy at 0 K (Hartree): -459.004597
Internal energy at 298.15 K (Hartree): -458.995389
Enthalpy at 298.15 K (Hartree): -458.994445
Free energy at 298.15 K (Hartree): -459.040733
Heat capacity at 298.15 K (cal/mol K): 31.932
Atomization energy at 0 K (kcal/mol): -1711.8721623961
Atomization energy at 298.15 K (kcal/mol): -1721.203221226
Atomization enthalpy at 298.15 K (kcal/mol): -1730.686137234
Atomization free energy at 298.15 K (kcal/mol): -1598.151843871