Molecule SMILES: CC(O)C(C)C(C)CO
Rotational constants A, B, C (GHz): 2.23925, 0.94493, 0.84644
Dipole moment mu (Debye): 2.2293
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1558.234
Zero-point vibrational energy (Hartree): 0.226
Internal energy at 0 K (Hartree): -426.627092
Internal energy at 298.15 K (Hartree): -426.615319
Enthalpy at 298.15 K (Hartree): -426.614375
Free energy at 298.15 K (Hartree): -426.663869
Heat capacity at 298.15 K (cal/mol K): 43.35
Atomization energy at 0 K (kcal/mol): -2237.7987504581
Atomization energy at 298.15 K (kcal/mol): -2252.629298164
Atomization enthalpy at 298.15 K (kcal/mol): -2266.856182212
Atomization free energy at 298.15 K (kcal/mol): -2071.2528417861