Molecule SMILES: CC1(COC1)C=O
Rotational constants A, B, C (GHz): 3.62069, 2.52138, 1.96169
Dipole moment mu (Debye): 3.0523
Isotropic polarizability alpha (Bohr^3): 57.32
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 706.9559
Zero-point vibrational energy (Hartree): 0.12345
Internal energy at 0 K (Hartree): -345.640098
Internal energy at 298.15 K (Hartree): -345.632751
Enthalpy at 298.15 K (Hartree): -345.631807
Free energy at 298.15 K (Hartree): -345.672014
Heat capacity at 298.15 K (cal/mol K): 25.478
Atomization energy at 0 K (kcal/mol): -1427.5177140641
Atomization energy at 298.15 K (kcal/mol): -1436.238834146
Atomization enthalpy at 298.15 K (kcal/mol): -1444.537013162
Atomization free energy at 298.15 K (kcal/mol): -1329.659568041