Molecule SMILES: CCCC(C)(O)CO
Rotational constants A, B, C (GHz): 4.13069, 1.00193, 0.97778
Dipole moment mu (Debye): 2.2086
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1328.5921
Zero-point vibrational energy (Hartree): 0.197556
Internal energy at 0 K (Hartree): -387.347737
Internal energy at 298.15 K (Hartree): -387.337304
Enthalpy at 298.15 K (Hartree): -387.33636
Free energy at 298.15 K (Hartree): -387.382666
Heat capacity at 298.15 K (cal/mol K): 38.13
Atomization energy at 0 K (kcal/mol): -1966.6916446251
Atomization energy at 298.15 K (kcal/mol): -1979.6967686501
Atomization enthalpy at 298.15 K (kcal/mol): -1992.145292192
Atomization free energy at 298.15 K (kcal/mol): -1821.484179498