Molecule SMILES: CC(C)OC(C)(C)CO
Rotational constants A, B, C (GHz): 2.81671, 0.91908, 0.85251
Dipole moment mu (Debye): 0.3384
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1539.9846
Zero-point vibrational energy (Hartree): 0.224057
Internal energy at 0 K (Hartree): -426.629373
Internal energy at 298.15 K (Hartree): -426.617316
Enthalpy at 298.15 K (Hartree): -426.616372
Free energy at 298.15 K (Hartree): -426.666625
Heat capacity at 298.15 K (cal/mol K): 44.027
Atomization energy at 0 K (kcal/mol): -2239.2300984871
Atomization energy at 298.15 K (kcal/mol): -2253.8824336371
Atomization enthalpy at 298.15 K (kcal/mol): -2268.109317685
Atomization free energy at 298.15 K (kcal/mol): -2072.98225659