Molecule SMILES: OCC1CC2=CCCC12
Rotational constants A, B, C (GHz): 3.21749, 1.14631, 1.02894
Dipole moment mu (Debye): 1.3235
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1251.4896
Zero-point vibrational energy (Hartree): 0.183863
Internal energy at 0 K (Hartree): -387.068288
Internal energy at 298.15 K (Hartree): -387.059824
Enthalpy at 298.15 K (Hartree): -387.05888
Free energy at 298.15 K (Hartree): -387.101416
Heat capacity at 298.15 K (cal/mol K): 32.892
Atomization energy at 0 K (kcal/mol): -2024.505303813
Atomization energy at 298.15 K (kcal/mol): -2037.8586953331
Atomization enthalpy at 298.15 K (kcal/mol): -2049.713595361
Atomization free energy at 298.15 K (kcal/mol): -1882.667562016