Molecule SMILES: CC(C)OCCCCO
Rotational constants A, B, C (GHz): 5.59964, 0.44669, 0.42706
Dipole moment mu (Debye): 0.4399
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 2608.1441
Zero-point vibrational energy (Hartree): 0.225642
Internal energy at 0 K (Hartree): -426.624955
Internal energy at 298.15 K (Hartree): -426.61287
Enthalpy at 298.15 K (Hartree): -426.611926
Free energy at 298.15 K (Hartree): -426.664067
Heat capacity at 298.15 K (cal/mol K): 41.914
Atomization energy at 0 K (kcal/mol): -2236.4577637251
Atomization energy at 298.15 K (kcal/mol): -2251.092528623
Atomization enthalpy at 298.15 K (kcal/mol): -2265.319412671
Atomization free energy at 298.15 K (kcal/mol): -2071.377088568