Molecule SMILES: CC12OC3(COC13)C=C2
Rotational constants A, B, C (GHz): 3.30722, 1.63016, 1.47496
Dipole moment mu (Debye): 0.6112
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 946.8728
Zero-point vibrational energy (Hartree): 0.133968
Internal energy at 0 K (Hartree): -421.668531
Internal energy at 298.15 K (Hartree): -421.661194
Enthalpy at 298.15 K (Hartree): -421.660249
Free energy at 298.15 K (Hartree): -421.699681
Heat capacity at 298.15 K (cal/mol K): 30.051
Atomization energy at 0 K (kcal/mol): -1637.663575565
Atomization energy at 298.15 K (kcal/mol): -1648.169331243
Atomization enthalpy at 298.15 K (kcal/mol): -1657.651619742
Atomization free energy at 298.15 K (kcal/mol): -1521.070520838