Molecule SMILES: COC(C)(C)C(C)CO
Rotational constants A, B, C (GHz): 2.68457, 0.98042, 0.88606
Dipole moment mu (Debye): 2.3094
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1481.6591
Zero-point vibrational energy (Hartree): 0.224752
Internal energy at 0 K (Hartree): -426.615968
Internal energy at 298.15 K (Hartree): -426.603984
Enthalpy at 298.15 K (Hartree): -426.60304
Free energy at 298.15 K (Hartree): -426.652847
Heat capacity at 298.15 K (cal/mol K): 43.707
Atomization energy at 0 K (kcal/mol): -2230.8183403421
Atomization energy at 298.15 K (kcal/mol): -2245.5164836491
Atomization enthalpy at 298.15 K (kcal/mol): -2259.743367697
Atomization free energy at 298.15 K (kcal/mol): -2064.336437588