Molecule SMILES: COCCC1OC1C
Rotational constants A, B, C (GHz): 5.81811, 0.80288, 0.76407
Dipole moment mu (Debye): 1.0329
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3465
Electronic spatial extent r2 (Bohr^2): 1546.1085
Zero-point vibrational energy (Hartree): 0.174747
Internal energy at 0 K (Hartree): -386.112629
Internal energy at 298.15 K (Hartree): -386.103031
Enthalpy at 298.15 K (Hartree): -386.102087
Free energy at 298.15 K (Hartree): -386.147921
Heat capacity at 298.15 K (cal/mol K): 33.211
Atomization energy at 0 K (kcal/mol): -1819.5018785671
Atomization energy at 298.15 K (kcal/mol): -1831.2538671191
Atomization enthalpy at 298.15 K (kcal/mol): -1842.516398651
Atomization free energy at 298.15 K (kcal/mol): -1687.8931609791