Molecule SMILES: C1C(CC1=O)COC=O
Rotational constants A, B, C (GHz): 4.68039, 0.71407, 0.65064
Dipole moment mu (Debye): 2.9744
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1629.5994
Zero-point vibrational energy (Hartree): 0.133457
Internal energy at 0 K (Hartree): -458.989384
Internal energy at 298.15 K (Hartree): -458.980324
Enthalpy at 298.15 K (Hartree): -458.97938
Free energy at 298.15 K (Hartree): -459.025512
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1702.325867979
Atomization energy at 298.15 K (kcal/mol): -1711.749798141
Atomization enthalpy at 298.15 K (kcal/mol): -1721.232714149
Atomization free energy at 298.15 K (kcal/mol): -1588.600529382