Molecule SMILES: CCOC1C(C)CC1O
Rotational constants A, B, C (GHz): 2.13704, 1.24016, 0.89473
Dipole moment mu (Debye): 1.3562
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1415.3898
Zero-point vibrational energy (Hartree): 0.204085
Internal energy at 0 K (Hartree): -425.41447
Internal energy at 298.15 K (Hartree): -425.404113
Enthalpy at 298.15 K (Hartree): -425.403168
Free energy at 298.15 K (Hartree): -425.450232
Heat capacity at 298.15 K (cal/mol K): 38.116
Atomization energy at 0 K (kcal/mol): -2104.7191517741
Atomization energy at 298.15 K (kcal/mol): -2118.6611467361
Atomization enthalpy at 298.15 K (kcal/mol): -2131.701411265
Atomization free energy at 298.15 K (kcal/mol): -1950.9072832391