Molecule SMILES: CC(C)(CO)CC1CO1
Rotational constants A, B, C (GHz): 3.55694, 0.83183, 0.82315
Dipole moment mu (Debye): 2.6888
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1523.4196
Zero-point vibrational energy (Hartree): 0.20275
Internal energy at 0 K (Hartree): -425.402847
Internal energy at 298.15 K (Hartree): -425.392038
Enthalpy at 298.15 K (Hartree): -425.391093
Free energy at 298.15 K (Hartree): -425.438939
Heat capacity at 298.15 K (cal/mol K): 39.562
Atomization energy at 0 K (kcal/mol): -2097.4256146671
Atomization energy at 298.15 K (kcal/mol): -2111.0839755611
Atomization enthalpy at 298.15 K (kcal/mol): -2124.1242400901
Atomization free energy at 298.15 K (kcal/mol): -1943.820824102