Molecule SMILES: CC(C)(CO)OC
Rotational constants A, B, C (GHz): 4.28212, 1.71415, 1.70186
Dipole moment mu (Debye): 0.3321
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 861.9668
Zero-point vibrational energy (Hartree): 0.168315
Internal energy at 0 K (Hartree): -348.044714
Internal energy at 298.15 K (Hartree): -348.035382
Enthalpy at 298.15 K (Hartree): -348.034438
Free energy at 298.15 K (Hartree): -348.077932
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1680.73265578
Atomization energy at 298.15 K (kcal/mol): -1691.762381473
Atomization enthalpy at 298.15 K (kcal/mol): -1702.432544509
Atomization free energy at 298.15 K (kcal/mol): -1556.949602931