Molecule SMILES: CCCC1C2OC1C=C2
Rotational constants A, B, C (GHz): 4.5892, 0.87431, 0.85383
Dipole moment mu (Debye): 1.7745
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1465.6043
Zero-point vibrational energy (Hartree): 0.182715
Internal energy at 0 K (Hartree): -387.044718
Internal energy at 298.15 K (Hartree): -387.036254
Enthalpy at 298.15 K (Hartree): -387.03531
Free energy at 298.15 K (Hartree): -387.078278
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -2009.714916683
Atomization energy at 298.15 K (kcal/mol): -2023.0683082031
Atomization enthalpy at 298.15 K (kcal/mol): -2034.923208231
Atomization free energy at 298.15 K (kcal/mol): -1868.1482587741