Molecule SMILES: COCCC1COC1
Rotational constants A, B, C (GHz): 7.04245, 0.77782, 0.73845
Dipole moment mu (Debye): 2.1389
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1548.4527
Zero-point vibrational energy (Hartree): 0.176155
Internal energy at 0 K (Hartree): -386.10375
Internal energy at 298.15 K (Hartree): -386.094591
Enthalpy at 298.15 K (Hartree): -386.093647
Free energy at 298.15 K (Hartree): -386.138986
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1813.930226156
Atomization energy at 298.15 K (kcal/mol): -1825.957691159
Atomization enthalpy at 298.15 K (kcal/mol): -1837.220222691
Atomization free energy at 298.15 K (kcal/mol): -1682.286368064