Molecule SMILES: OC1C2COC(C2)C1O
Rotational constants A, B, C (GHz): 2.38108, 1.85489, 1.55917
Dipole moment mu (Debye): 2.4793
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 946.1673
Zero-point vibrational energy (Hartree): 0.161919
Internal energy at 0 K (Hartree): -460.16321
Internal energy at 298.15 K (Hartree): -460.155735
Enthalpy at 298.15 K (Hartree): -460.15479
Free energy at 298.15 K (Hartree): -460.19488
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1811.0606274991
Atomization energy at 298.15 K (kcal/mol): -1823.256264914
Atomization enthalpy at 298.15 K (kcal/mol): -1833.924545423
Atomization free energy at 298.15 K (kcal/mol): -1681.1668920081