Molecule SMILES: CC(O)CCCC(C)O
Rotational constants A, B, C (GHz): 4.07259, 0.52162, 0.51275
Dipole moment mu (Debye): 2.7691
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 2288.9154
Zero-point vibrational energy (Hartree): 0.225536
Internal energy at 0 K (Hartree): -426.636721
Internal energy at 298.15 K (Hartree): -426.6248
Enthalpy at 298.15 K (Hartree): -426.623856
Free energy at 298.15 K (Hartree): -426.67483
Heat capacity at 298.15 K (cal/mol K): 42.93
Atomization energy at 0 K (kcal/mol): -2243.8410346191
Atomization energy at 298.15 K (kcal/mol): -2258.5787109931
Atomization enthalpy at 298.15 K (kcal/mol): -2272.805595041
Atomization free energy at 298.15 K (kcal/mol): -2078.130967935