Molecule SMILES: OCC1C2C3C2C1C3O
Rotational constants A, B, C (GHz): 3.5258, 1.15187, 1.02673
Dipole moment mu (Debye): 0.5807
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1197.8937
Zero-point vibrational energy (Hartree): 0.159498
Internal energy at 0 K (Hartree): -422.956747
Internal energy at 298.15 K (Hartree): -422.948558
Enthalpy at 298.15 K (Hartree): -422.947614
Free energy at 298.15 K (Hartree): -422.98955
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1818.1790895951
Atomization energy at 298.15 K (kcal/mol): -1829.9273130931
Atomization enthalpy at 298.15 K (kcal/mol): -1840.596221111
Atomization free energy at 298.15 K (kcal/mol): -1689.2523454731