Molecule SMILES: OCC1COCC1O
Rotational constants A, B, C (GHz): 3.34765, 1.57898, 1.22666
Dipole moment mu (Debye): 2.5224
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1001.6957
Zero-point vibrational energy (Hartree): 0.153695
Internal energy at 0 K (Hartree): -422.065157
Internal energy at 298.15 K (Hartree): -422.056586
Enthalpy at 298.15 K (Hartree): -422.055642
Free energy at 298.15 K (Hartree): -422.098694
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1653.3795384701
Atomization energy at 298.15 K (kcal/mol): -1663.998245768
Atomization enthalpy at 298.15 K (kcal/mol): -1674.07478529
Atomization free energy at 298.15 K (kcal/mol): -1533.7844806871