Molecule SMILES: CCOC1CC1(C)CO
Rotational constants A, B, C (GHz): 3.62377, 0.77748, 0.74999
Dipole moment mu (Debye): 1.8254
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1651.9609
Zero-point vibrational energy (Hartree): 0.20283
Internal energy at 0 K (Hartree): -425.403878
Internal energy at 298.15 K (Hartree): -425.39291
Enthalpy at 298.15 K (Hartree): -425.391966
Free energy at 298.15 K (Hartree): -425.440329
Heat capacity at 298.15 K (cal/mol K): 39.597
Atomization energy at 0 K (kcal/mol): -2098.0725764461
Atomization energy at 298.15 K (kcal/mol): -2111.6311634091
Atomization enthalpy at 298.15 K (kcal/mol): -2124.672055447
Atomization free energy at 298.15 K (kcal/mol): -1944.6930616121