Molecule SMILES: CC1(COC(=O)C1=O)C
Rotational constants A, B, C (GHz): 2.53323, 1.52596, 1.2119
Dipole moment mu (Debye): 5.1823
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1071.0508
Zero-point vibrational energy (Hartree): 0.134625
Internal energy at 0 K (Hartree): -459.020254
Internal energy at 298.15 K (Hartree): -459.011467
Enthalpy at 298.15 K (Hartree): -459.010523
Free energy at 298.15 K (Hartree): -459.053741
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1721.6970708091
Atomization energy at 298.15 K (kcal/mol): -1731.292310928
Atomization enthalpy at 298.15 K (kcal/mol): -1740.775226936
Atomization free energy at 298.15 K (kcal/mol): -1606.314480943