Molecule SMILES: O=COC1CC2CC2O1
Rotational constants A, B, C (GHz): 3.73162, 1.07803, 1.04397
Dipole moment mu (Debye): 4.1759
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1190.125
Zero-point vibrational energy (Hartree): 0.136235
Internal energy at 0 K (Hartree): -458.977729
Internal energy at 298.15 K (Hartree): -458.969933
Enthalpy at 298.15 K (Hartree): -458.968988
Free energy at 298.15 K (Hartree): -459.010848
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1695.0122505841
Atomization energy at 298.15 K (kcal/mol): -1705.2293521221
Atomization enthalpy at 298.15 K (kcal/mol): -1714.711640621
Atomization free energy at 298.15 K (kcal/mol): -1579.3987374061