Molecule SMILES: OCC1CC2=CCOC12
Rotational constants A, B, C (GHz): 3.1201, 1.24138, 1.1203
Dipole moment mu (Debye): 1.1932
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1155.0807
Zero-point vibrational energy (Hartree): 0.159773
Internal energy at 0 K (Hartree): -422.986239
Internal energy at 298.15 K (Hartree): -422.97798
Enthalpy at 298.15 K (Hartree): -422.977036
Free energy at 298.15 K (Hartree): -423.019262
Heat capacity at 298.15 K (cal/mol K): 31.318
Atomization energy at 0 K (kcal/mol): -1836.6855850231
Atomization energy at 298.15 K (kcal/mol): -1848.389882891
Atomization enthalpy at 298.15 K (kcal/mol): -1859.058790909
Atomization free energy at 298.15 K (kcal/mol): -1707.8968928811