Molecule SMILES: CC(OC1COC1)C=O
Rotational constants A, B, C (GHz): 4.62083, 0.78203, 0.69781
Dipole moment mu (Debye): 1.569
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1571.9463
Zero-point vibrational energy (Hartree): 0.156033
Internal energy at 0 K (Hartree): -460.134512
Internal energy at 298.15 K (Hartree): -460.124816
Enthalpy at 298.15 K (Hartree): -460.123872
Free energy at 298.15 K (Hartree): -460.170605
Heat capacity at 298.15 K (cal/mol K): 33.527
Atomization energy at 0 K (kcal/mol): -1793.052374217
Atomization energy at 298.15 K (kcal/mol): -1803.854314143
Atomization enthalpy at 298.15 K (kcal/mol): -1814.523222161
Atomization free energy at 298.15 K (kcal/mol): -1665.9341110331