Molecule SMILES: OC12CC3OC(C=C1)C23
Rotational constants A, B, C (GHz): 2.86652, 1.98229, 1.50522
Dipole moment mu (Debye): 1.5211
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 892.4223
Zero-point vibrational energy (Hartree): 0.137019
Internal energy at 0 K (Hartree): -421.792769
Internal energy at 298.15 K (Hartree): -421.785933
Enthalpy at 298.15 K (Hartree): -421.784989
Free energy at 298.15 K (Hartree): -421.823536
Heat capacity at 298.15 K (cal/mol K): 28.315
Atomization energy at 0 K (kcal/mol): -1715.6240387071
Atomization energy at 298.15 K (kcal/mol): -1726.444176394
Atomization enthalpy at 298.15 K (kcal/mol): -1735.927092402
Atomization free energy at 298.15 K (kcal/mol): -1598.790648033