Molecule SMILES: CC1COC1(C=O)C=O
Rotational constants A, B, C (GHz): 1.93084, 1.59403, 1.32212
Dipole moment mu (Debye): 3.2538
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1075.9549
Zero-point vibrational energy (Hartree): 0.131847
Internal energy at 0 K (Hartree): -458.954219
Internal energy at 298.15 K (Hartree): -458.944649
Enthalpy at 298.15 K (Hartree): -458.943704
Free energy at 298.15 K (Hartree): -458.990114
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1680.2595139941
Atomization energy at 298.15 K (kcal/mol): -1689.3634145661
Atomization enthalpy at 298.15 K (kcal/mol): -1698.8457030651
Atomization free energy at 298.15 K (kcal/mol): -1566.3879658