Molecule SMILES: CC1=CC(=O)C2OCC12
Rotational constants A, B, C (GHz): 2.3923, 1.77171, 1.12742
Dipole moment mu (Debye): 5.1754
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1074.4764
Zero-point vibrational energy (Hartree): 0.136455
Internal energy at 0 K (Hartree): -421.842188
Internal energy at 298.15 K (Hartree): -421.834393
Enthalpy at 298.15 K (Hartree): -421.833449
Free energy at 298.15 K (Hartree): -421.874675
Heat capacity at 298.15 K (cal/mol K): 29.187
Atomization energy at 0 K (kcal/mol): -1746.6349059781
Atomization energy at 298.15 K (kcal/mol): -1756.853262534
Atomization enthalpy at 298.15 K (kcal/mol): -1766.336178542
Atomization free energy at 298.15 K (kcal/mol): -1630.8808307841