Molecule SMILES: CC12COC1C(O)C2=O
Rotational constants A, B, C (GHz): 2.2653, 1.76001, 1.27556
Dipole moment mu (Debye): 3.2675
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1027.5844
Zero-point vibrational energy (Hartree): 0.134471
Internal energy at 0 K (Hartree): -458.939131
Internal energy at 298.15 K (Hartree): -458.930648
Enthalpy at 298.15 K (Hartree): -458.929704
Free energy at 298.15 K (Hartree): -458.972319
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1670.7916582021
Atomization energy at 298.15 K (kcal/mol): -1680.5776610571
Atomization enthalpy at 298.15 K (kcal/mol): -1690.0605770651
Atomization free energy at 298.15 K (kcal/mol): -1555.2214431451