Molecule SMILES: CC1OC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.50313, 1.85037, 1.29411
Dipole moment mu (Debye): 1.8916
Isotropic polarizability alpha (Bohr^3): 57.9
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 896.9944
Zero-point vibrational energy (Hartree): 0.105967
Internal energy at 0 K (Hartree): -419.744533
Internal energy at 298.15 K (Hartree): -419.737133
Enthalpy at 298.15 K (Hartree): -419.736189
Free energy at 298.15 K (Hartree): -419.776919
Heat capacity at 298.15 K (cal/mol K): 26.502
Atomization energy at 0 K (kcal/mol): -1452.8703326821
Atomization energy at 298.15 K (kcal/mol): -1460.669642043
Atomization enthalpy at 298.15 K (kcal/mol): -1468.3741975451
Atomization free energy at 298.15 K (kcal/mol): -1359.2949355841