Molecule SMILES: CC(C)C1OCCO1
Rotational constants A, B, C (GHz): 3.91371, 1.50468, 1.15672
Dipole moment mu (Debye): 1.0835
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1082.4779
Zero-point vibrational energy (Hartree): 0.17671
Internal energy at 0 K (Hartree): -386.151852
Internal energy at 298.15 K (Hartree): -386.143089
Enthalpy at 298.15 K (Hartree): -386.142144
Free energy at 298.15 K (Hartree): -386.185919
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1844.1146640741
Atomization energy at 298.15 K (kcal/mol): -1856.390622641
Atomization enthalpy at 298.15 K (kcal/mol): -1867.652526664
Atomization free energy at 298.15 K (kcal/mol): -1711.7372479611