Molecule SMILES: CC12OCC(CC=C1)O2
Rotational constants A, B, C (GHz): 2.68391, 1.87134, 1.52464
Dipole moment mu (Debye): 1.53
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 955.2608
Zero-point vibrational energy (Hartree): 0.160834
Internal energy at 0 K (Hartree): -423.047636
Internal energy at 298.15 K (Hartree): -423.040235
Enthalpy at 298.15 K (Hartree): -423.039291
Free energy at 298.15 K (Hartree): -423.078968
Heat capacity at 298.15 K (cal/mol K): 30.179
Atomization energy at 0 K (kcal/mol): -1875.2127550961
Atomization energy at 298.15 K (kcal/mol): -1887.4554556861
Atomization enthalpy at 298.15 K (kcal/mol): -1898.124363704
Atomization free energy at 298.15 K (kcal/mol): -1745.362945235