Molecule SMILES: CC1(CO)COC1CO
Rotational constants A, B, C (GHz): 3.23009, 0.98284, 0.90483
Dipole moment mu (Debye): 2.7073
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1365.8362
Zero-point vibrational energy (Hartree): 0.180923
Internal energy at 0 K (Hartree): -461.332663
Internal energy at 298.15 K (Hartree): -461.322577
Enthalpy at 298.15 K (Hartree): -461.321633
Free energy at 298.15 K (Hartree): -461.367655
Heat capacity at 298.15 K (cal/mol K): 36.877
Atomization energy at 0 K (kcal/mol): -1917.0512901621
Atomization energy at 298.15 K (kcal/mol): -1929.3856070661
Atomization enthalpy at 298.15 K (kcal/mol): -1941.2405070941
Atomization free energy at 298.15 K (kcal/mol): -1775.8711777971