Molecule SMILES: C1CC23COC(C=C2)C13
Rotational constants A, B, C (GHz): 2.92527, 1.89421, 1.71282
Dipole moment mu (Debye): 1.577
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 893.0399
Zero-point vibrational energy (Hartree): 0.162678
Internal energy at 0 K (Hartree): -385.836974
Internal energy at 298.15 K (Hartree): -385.830643
Enthalpy at 298.15 K (Hartree): -385.829698
Free energy at 298.15 K (Hartree): -385.867117
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1879.696306901
Atomization energy at 298.15 K (kcal/mol): -1892.6110696301
Atomization enthalpy at 298.15 K (kcal/mol): -1903.279350139
Atomization free energy at 298.15 K (kcal/mol): -1749.3564125111