Molecule SMILES: CC1OC(C)C1(C)CO
Rotational constants A, B, C (GHz): 2.00111, 1.39593, 1.10652
Dipole moment mu (Debye): 2.2973
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1263.6193
Zero-point vibrational energy (Hartree): 0.202976
Internal energy at 0 K (Hartree): -425.417096
Internal energy at 298.15 K (Hartree): -425.406378
Enthalpy at 298.15 K (Hartree): -425.405434
Free energy at 298.15 K (Hartree): -425.453037
Heat capacity at 298.15 K (cal/mol K): 39.493
Atomization energy at 0 K (kcal/mol): -2106.3669904081
Atomization energy at 298.15 K (kcal/mol): -2120.0824546211
Atomization enthalpy at 298.15 K (kcal/mol): -2133.123346659
Atomization free energy at 298.15 K (kcal/mol): -1952.6674459841