Molecule SMILES: COC(C(C)C)C(C)O
Rotational constants A, B, C (GHz): 1.793, 1.35654, 0.91847
Dipole moment mu (Debye): 1.3768
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1427.1089
Zero-point vibrational energy (Hartree): 0.225666
Internal energy at 0 K (Hartree): -426.624381
Internal energy at 298.15 K (Hartree): -426.612686
Enthalpy at 298.15 K (Hartree): -426.611742
Free energy at 298.15 K (Hartree): -426.660942
Heat capacity at 298.15 K (cal/mol K): 42.818
Atomization energy at 0 K (kcal/mol): -2236.0975735591
Atomization energy at 298.15 K (kcal/mol): -2250.977066967
Atomization enthalpy at 298.15 K (kcal/mol): -2265.203951015
Atomization free energy at 298.15 K (kcal/mol): -2069.4161229431