Molecule SMILES: CCCC(O)CC1CO1
Rotational constants A, B, C (GHz): 4.45299, 0.60859, 0.58369
Dipole moment mu (Debye): 2.7654
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 2002.6847
Zero-point vibrational energy (Hartree): 0.203466
Internal energy at 0 K (Hartree): -425.408839
Internal energy at 298.15 K (Hartree): -425.398118
Enthalpy at 298.15 K (Hartree): -425.397173
Free energy at 298.15 K (Hartree): -425.445646
Heat capacity at 298.15 K (cal/mol K): 38.468
Atomization energy at 0 K (kcal/mol): -2101.1856485951
Atomization energy at 298.15 K (kcal/mol): -2114.899230281
Atomization enthalpy at 298.15 K (kcal/mol): -2127.9394948101
Atomization free energy at 298.15 K (kcal/mol): -1948.029526965