Molecule SMILES: COCCC1CCO1
Rotational constants A, B, C (GHz): 6.76294, 0.82429, 0.77664
Dipole moment mu (Debye): 1.1303
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1504.0228
Zero-point vibrational energy (Hartree): 0.176132
Internal energy at 0 K (Hartree): -386.109613
Internal energy at 298.15 K (Hartree): -386.100488
Enthalpy at 298.15 K (Hartree): -386.099544
Free energy at 298.15 K (Hartree): -386.144614
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -1817.6093114231
Atomization energy at 298.15 K (kcal/mol): -1829.658111732
Atomization enthalpy at 298.15 K (kcal/mol): -1840.920643264
Atomization free energy at 298.15 K (kcal/mol): -1685.817988716