Molecule SMILES: CCCC1=CCC2OC12
Rotational constants A, B, C (GHz): 4.03585, 0.8653, 0.78424
Dipole moment mu (Debye): 1.8807
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1544.584
Zero-point vibrational energy (Hartree): 0.182541
Internal energy at 0 K (Hartree): -387.088114
Internal energy at 298.15 K (Hartree): -387.079243
Enthalpy at 298.15 K (Hartree): -387.078299
Free energy at 298.15 K (Hartree): -387.122348
Heat capacity at 298.15 K (cal/mol K): 33.404
Atomization energy at 0 K (kcal/mol): -2036.9462972471
Atomization energy at 298.15 K (kcal/mol): -2050.0442926041
Atomization enthalpy at 298.15 K (kcal/mol): -2061.899192632
Atomization free energy at 298.15 K (kcal/mol): -1895.8025804041