Molecule SMILES: CCCC(O)CC(C)O
Rotational constants A, B, C (GHz): 3.77726, 0.59672, 0.59131
Dipole moment mu (Debye): 2.6835
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 2073.4187
Zero-point vibrational energy (Hartree): 0.225762
Internal energy at 0 K (Hartree): -426.636731
Internal energy at 298.15 K (Hartree): -426.624903
Enthalpy at 298.15 K (Hartree): -426.623959
Free energy at 298.15 K (Hartree): -426.674298
Heat capacity at 298.15 K (cal/mol K): 42.824
Atomization energy at 0 K (kcal/mol): -2243.8473097091
Atomization energy at 298.15 K (kcal/mol): -2258.6433444201
Atomization enthalpy at 298.15 K (kcal/mol): -2272.8702284681
Atomization free energy at 298.15 K (kcal/mol): -2077.7971331471