Molecule SMILES: CCC(CC)(COC)O
Rotational constants A, B, C (GHz): 2.32151, 1.01787, 0.85915
Dipole moment mu (Debye): 2.0501
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1534.9069
Zero-point vibrational energy (Hartree): 0.225883
Internal energy at 0 K (Hartree): -426.626209
Internal energy at 298.15 K (Hartree): -426.614501
Enthalpy at 298.15 K (Hartree): -426.613557
Free energy at 298.15 K (Hartree): -426.663029
Heat capacity at 298.15 K (cal/mol K): 42.515
Atomization energy at 0 K (kcal/mol): -2237.2446600111
Atomization energy at 298.15 K (kcal/mol): -2252.1159958021
Atomization enthalpy at 298.15 K (kcal/mol): -2266.34287985
Atomization free energy at 298.15 K (kcal/mol): -2070.725734226