Molecule SMILES: CCCC(O)C1CCO1
Rotational constants A, B, C (GHz): 4.1916, 0.74962, 0.72031
Dipole moment mu (Debye): 1.5529
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1707.6482
Zero-point vibrational energy (Hartree): 0.204978
Internal energy at 0 K (Hartree): -425.415431
Internal energy at 298.15 K (Hartree): -425.405278
Enthalpy at 298.15 K (Hartree): -425.404333
Free energy at 298.15 K (Hartree): -425.451316
Heat capacity at 298.15 K (cal/mol K): 36.952
Atomization energy at 0 K (kcal/mol): -2105.3221879231
Atomization energy at 298.15 K (kcal/mol): -2119.392194721
Atomization enthalpy at 298.15 K (kcal/mol): -2132.4324592501
Atomization free energy at 298.15 K (kcal/mol): -1951.587502995