Molecule SMILES: COC(C)C1OC1CO
Rotational constants A, B, C (GHz): 2.51763, 1.0539, 0.81765
Dipole moment mu (Debye): 2.9584
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1461.5002
Zero-point vibrational energy (Hartree): 0.179408
Internal energy at 0 K (Hartree): -461.321216
Internal energy at 298.15 K (Hartree): -461.310511
Enthalpy at 298.15 K (Hartree): -461.309567
Free energy at 298.15 K (Hartree): -461.358299
Heat capacity at 298.15 K (cal/mol K): 37.442
Atomization energy at 0 K (kcal/mol): -1909.8681946391
Atomization energy at 298.15 K (kcal/mol): -1921.8140834721
Atomization enthalpy at 298.15 K (kcal/mol): -1933.6689835001
Atomization free energy at 298.15 K (kcal/mol): -1770.0002035931