Molecule SMILES: COCC(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.6614, 0.89635, 0.80798
Dipole moment mu (Debye): 0.386
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1600.7719
Zero-point vibrational energy (Hartree): 0.224825
Internal energy at 0 K (Hartree): -426.624584
Internal energy at 298.15 K (Hartree): -426.612737
Enthalpy at 298.15 K (Hartree): -426.611793
Free energy at 298.15 K (Hartree): -426.661265
Heat capacity at 298.15 K (cal/mol K): 43.423
Atomization energy at 0 K (kcal/mol): -2236.2249578861
Atomization energy at 298.15 K (kcal/mol): -2251.009069926
Atomization enthalpy at 298.15 K (kcal/mol): -2265.235953974
Atomization free energy at 298.15 K (kcal/mol): -2069.61880835