Molecule SMILES: CCCC(CO)C1CO1
Rotational constants A, B, C (GHz): 2.47635, 0.87096, 0.6889
Dipole moment mu (Debye): 3.2067
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1703.1354
Zero-point vibrational energy (Hartree): 0.204305
Internal energy at 0 K (Hartree): -425.405159
Internal energy at 298.15 K (Hartree): -425.394618
Enthalpy at 298.15 K (Hartree): -425.393674
Free energy at 298.15 K (Hartree): -425.441613
Heat capacity at 298.15 K (cal/mol K): 38.036
Atomization energy at 0 K (kcal/mol): -2098.8764154751
Atomization energy at 298.15 K (kcal/mol): -2112.702948781
Atomization enthalpy at 298.15 K (kcal/mol): -2125.743840819
Atomization free energy at 298.15 K (kcal/mol): -1945.4987831681