Molecule SMILES: CCC(C)(OC)C(C)O
Rotational constants A, B, C (GHz): 1.82098, 1.3939, 1.08509
Dipole moment mu (Debye): 2.1895
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1328.4894
Zero-point vibrational energy (Hartree): 0.22553
Internal energy at 0 K (Hartree): -426.626254
Internal energy at 298.15 K (Hartree): -426.614598
Enthalpy at 298.15 K (Hartree): -426.613653
Free energy at 298.15 K (Hartree): -426.662622
Heat capacity at 298.15 K (cal/mol K): 43.185
Atomization energy at 0 K (kcal/mol): -2237.2728979161
Atomization energy at 298.15 K (kcal/mol): -2252.176864175
Atomization enthalpy at 298.15 K (kcal/mol): -2266.403120714
Atomization free energy at 298.15 K (kcal/mol): -2070.470338063