Molecule SMILES: CC12OC1(CO)CC2O
Rotational constants A, B, C (GHz): 2.8219, 1.21095, 1.01707
Dipole moment mu (Debye): 1.7609
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1225.3585
Zero-point vibrational energy (Hartree): 0.156629
Internal energy at 0 K (Hartree): -460.123144
Internal energy at 298.15 K (Hartree): -460.113576
Enthalpy at 298.15 K (Hartree): -460.112632
Free energy at 298.15 K (Hartree): -460.15748
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -1785.9188519051
Atomization energy at 298.15 K (kcal/mol): -1796.8011129831
Atomization enthalpy at 298.15 K (kcal/mol): -1807.4700210011
Atomization free energy at 298.15 K (kcal/mol): -1657.698055408