Molecule SMILES: CC(C)(C)COC
Rotational constants A, B, C (GHz): 4.18284, 1.52738, 1.51528
Dipole moment mu (Debye): 0.9723
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 977.2869
Zero-point vibrational energy (Hartree): 0.191792
Internal energy at 0 K (Hartree): -312.122696
Internal energy at 298.15 K (Hartree): -312.11323
Enthalpy at 298.15 K (Hartree): -312.112286
Free energy at 298.15 K (Hartree): -312.156004
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -1866.000295467
Atomization energy at 298.15 K (kcal/mol): -1878.723667951
Atomization enthalpy at 298.15 K (kcal/mol): -1890.579822997
Atomization free energy at 298.15 K (kcal/mol): -1729.158780328