Molecule SMILES: CCCC(OC)C(C)O
Rotational constants A, B, C (GHz): 2.11432, 0.96398, 0.71176
Dipole moment mu (Debye): 1.585
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1701.4229
Zero-point vibrational energy (Hartree): 0.225889
Internal energy at 0 K (Hartree): -426.626225
Internal energy at 298.15 K (Hartree): -426.614356
Enthalpy at 298.15 K (Hartree): -426.613412
Free energy at 298.15 K (Hartree): -426.664367
Heat capacity at 298.15 K (cal/mol K): 42.141
Atomization energy at 0 K (kcal/mol): -2237.254700155
Atomization energy at 298.15 K (kcal/mol): -2252.025006997
Atomization enthalpy at 298.15 K (kcal/mol): -2266.251891045
Atomization free energy at 298.15 K (kcal/mol): -2071.5653412681