Molecule SMILES: CCOC(C)(CC)CO
Rotational constants A, B, C (GHz): 1.6877, 1.23498, 0.99734
Dipole moment mu (Debye): 2.138
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1442.3953
Zero-point vibrational energy (Hartree): 0.22586
Internal energy at 0 K (Hartree): -426.628302
Internal energy at 298.15 K (Hartree): -426.616715
Enthalpy at 298.15 K (Hartree): -426.615771
Free energy at 298.15 K (Hartree): -426.66496
Heat capacity at 298.15 K (cal/mol K): 42.51
Atomization energy at 0 K (kcal/mol): -2238.5580363481
Atomization energy at 298.15 K (kcal/mol): -2253.505300728
Atomization enthalpy at 298.15 K (kcal/mol): -2267.732184776
Atomization free energy at 298.15 K (kcal/mol): -2071.937454105