Molecule SMILES: COCCC1OCC1C
Rotational constants A, B, C (GHz): 3.74261, 0.70887, 0.63619
Dipole moment mu (Debye): 1.2322
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1843.8362
Zero-point vibrational energy (Hartree): 0.204097
Internal energy at 0 K (Hartree): -425.399314
Internal energy at 298.15 K (Hartree): -425.38872
Enthalpy at 298.15 K (Hartree): -425.387776
Free energy at 298.15 K (Hartree): -425.436548
Heat capacity at 298.15 K (cal/mol K): 36.96
Atomization energy at 0 K (kcal/mol): -2095.2086253701
Atomization energy at 298.15 K (kcal/mol): -2109.001900699
Atomization enthalpy at 298.15 K (kcal/mol): -2122.042792737
Atomization free energy at 298.15 K (kcal/mol): -1942.3204500831