Molecule SMILES: CC(C)(C)OCC1CO1
Rotational constants A, B, C (GHz): 3.2333, 0.9104, 0.87201
Dipole moment mu (Debye): 1.2777
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1484.3665
Zero-point vibrational energy (Hartree): 0.201996
Internal energy at 0 K (Hartree): -425.402084
Internal energy at 298.15 K (Hartree): -425.39143
Enthalpy at 298.15 K (Hartree): -425.390485
Free energy at 298.15 K (Hartree): -425.438079
Heat capacity at 298.15 K (cal/mol K): 39.402
Atomization energy at 0 K (kcal/mol): -2096.9468253001
Atomization energy at 298.15 K (kcal/mol): -2110.7024500891
Atomization enthalpy at 298.15 K (kcal/mol): -2123.7427146181
Atomization free energy at 298.15 K (kcal/mol): -1943.281166362