Molecule SMILES: COC(C)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.67134, 1.00235, 0.9021
Dipole moment mu (Debye): 2.2211
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1462.8896
Zero-point vibrational energy (Hartree): 0.224715
Internal energy at 0 K (Hartree): -426.61787
Internal energy at 298.15 K (Hartree): -426.605804
Enthalpy at 298.15 K (Hartree): -426.60486
Free energy at 298.15 K (Hartree): -426.654846
Heat capacity at 298.15 K (cal/mol K): 43.646
Atomization energy at 0 K (kcal/mol): -2232.0118624601
Atomization energy at 298.15 K (kcal/mol): -2246.658550029
Atomization enthalpy at 298.15 K (kcal/mol): -2260.885434077
Atomization free energy at 298.15 K (kcal/mol): -2065.5908280791