Molecule SMILES: CC12OCCC1C2C=O
Rotational constants A, B, C (GHz): 2.26323, 1.46038, 1.16899
Dipole moment mu (Debye): 3.8123
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1142.1675
Zero-point vibrational energy (Hartree): 0.158483
Internal energy at 0 K (Hartree): -423.02949
Internal energy at 298.15 K (Hartree): -423.020712
Enthalpy at 298.15 K (Hartree): -423.019767
Free energy at 298.15 K (Hartree): -423.063262
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -1863.8259767821
Atomization energy at 298.15 K (kcal/mol): -1875.204597479
Atomization enthalpy at 298.15 K (kcal/mol): -1885.872877988
Atomization free energy at 298.15 K (kcal/mol): -1735.5072888811