Molecule SMILES: COCCC1CC(C)O1
Rotational constants A, B, C (GHz): 4.26685, 0.64026, 0.61107
Dipole moment mu (Debye): 1.0918
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1940.5947
Zero-point vibrational energy (Hartree): 0.203895
Internal energy at 0 K (Hartree): -425.406824
Internal energy at 298.15 K (Hartree): -425.396351
Enthalpy at 298.15 K (Hartree): -425.395407
Free energy at 298.15 K (Hartree): -425.443656
Heat capacity at 298.15 K (cal/mol K): 37.099
Atomization energy at 0 K (kcal/mol): -2099.92121796
Atomization energy at 298.15 K (kcal/mol): -2113.7904218781
Atomization enthalpy at 298.15 K (kcal/mol): -2126.831313916
Atomization free energy at 298.15 K (kcal/mol): -1946.780784055