Molecule SMILES: OCC1CC2OCC=C12
Rotational constants A, B, C (GHz): 4.12805, 1.03265, 0.89889
Dipole moment mu (Debye): 2.431
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1302.4646
Zero-point vibrational energy (Hartree): 0.159501
Internal energy at 0 K (Hartree): -422.986479
Internal energy at 298.15 K (Hartree): -422.978109
Enthalpy at 298.15 K (Hartree): -422.977164
Free energy at 298.15 K (Hartree): -423.019794
Heat capacity at 298.15 K (cal/mol K): 31.469
Atomization energy at 0 K (kcal/mol): -1836.836187183
Atomization energy at 298.15 K (kcal/mol): -1848.470831552
Atomization enthalpy at 298.15 K (kcal/mol): -1859.139112061
Atomization free energy at 298.15 K (kcal/mol): -1708.230727669