Molecule SMILES: CCCC(CO)CO
Rotational constants A, B, C (GHz): 2.27516, 1.15617, 0.81931
Dipole moment mu (Debye): 2.0082
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1447.8911
Zero-point vibrational energy (Hartree): 0.198345
Internal energy at 0 K (Hartree): -387.33615
Internal energy at 298.15 K (Hartree): -387.325576
Enthalpy at 298.15 K (Hartree): -387.324632
Free energy at 298.15 K (Hartree): -387.372143
Heat capacity at 298.15 K (cal/mol K): 37.225
Atomization energy at 0 K (kcal/mol): -1959.420697842
Atomization energy at 298.15 K (kcal/mol): -1972.3373430981
Atomization enthalpy at 298.15 K (kcal/mol): -1984.78586664
Atomization free energy at 298.15 K (kcal/mol): -1814.8809022911