Molecule SMILES: CC1C(CC1=O)OC=O
Rotational constants A, B, C (GHz): 3.71344, 0.86957, 0.74049
Dipole moment mu (Debye): 2.0463
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1468.8782
Zero-point vibrational energy (Hartree): 0.132813
Internal energy at 0 K (Hartree): -458.994475
Internal energy at 298.15 K (Hartree): -458.985187
Enthalpy at 298.15 K (Hartree): -458.984242
Free energy at 298.15 K (Hartree): -459.030128
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1705.5205162981
Atomization energy at 298.15 K (kcal/mol): -1714.8013744081
Atomization enthalpy at 298.15 K (kcal/mol): -1724.2836629071
Atomization free energy at 298.15 K (kcal/mol): -1591.497110926