Molecule SMILES: C1CC23OC(OC12)C=C3
Rotational constants A, B, C (GHz): 3.26808, 1.97519, 1.64277
Dipole moment mu (Debye): 1.6878
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 856.6082
Zero-point vibrational energy (Hartree): 0.138082
Internal energy at 0 K (Hartree): -421.791725
Internal energy at 298.15 K (Hartree): -421.785554
Enthalpy at 298.15 K (Hartree): -421.78461
Free energy at 298.15 K (Hartree): -421.821799
Heat capacity at 298.15 K (cal/mol K): 26.66
Atomization energy at 0 K (kcal/mol): -1714.968919311
Atomization energy at 298.15 K (kcal/mol): -1726.206350483
Atomization enthalpy at 298.15 K (kcal/mol): -1735.689266491
Atomization free energy at 298.15 K (kcal/mol): -1597.7006649