Molecule SMILES: OCC1OCC=C1CO
Rotational constants A, B, C (GHz): 2.595, 1.13874, 0.8356
Dipole moment mu (Debye): 2.6069
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1360.4801
Zero-point vibrational energy (Hartree): 0.15842
Internal energy at 0 K (Hartree): -460.151762
Internal energy at 298.15 K (Hartree): -460.142331
Enthalpy at 298.15 K (Hartree): -460.141387
Free energy at 298.15 K (Hartree): -460.186655
Heat capacity at 298.15 K (cal/mol K): 33.807
Atomization energy at 0 K (kcal/mol): -1803.8769044671
Atomization energy at 298.15 K (kcal/mol): -1814.845134278
Atomization enthalpy at 298.15 K (kcal/mol): -1825.514042296
Atomization free energy at 298.15 K (kcal/mol): -1676.005630483