Molecule SMILES: CC(O)CCC(C)O
Rotational constants A, B, C (GHz): 4.22446, 0.83191, 0.81064
Dipole moment mu (Debye): 0.0652
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1533.209
Zero-point vibrational energy (Hartree): 0.197466
Internal energy at 0 K (Hartree): -387.348631
Internal energy at 298.15 K (Hartree): -387.338188
Enthalpy at 298.15 K (Hartree): -387.337244
Free energy at 298.15 K (Hartree): -387.384193
Heat capacity at 298.15 K (cal/mol K): 37.921
Atomization energy at 0 K (kcal/mol): -1967.2526376711
Atomization energy at 298.15 K (kcal/mol): -1980.251486606
Atomization enthalpy at 298.15 K (kcal/mol): -1992.700010148
Atomization free energy at 298.15 K (kcal/mol): -1822.442385741