Molecule SMILES: CCC(CC1CO1)OC
Rotational constants A, B, C (GHz): 3.02992, 0.901, 0.73783
Dipole moment mu (Debye): 2.1249
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1607.3903
Zero-point vibrational energy (Hartree): 0.203017
Internal energy at 0 K (Hartree): -425.396407
Internal energy at 298.15 K (Hartree): -425.385535
Enthalpy at 298.15 K (Hartree): -425.384591
Free energy at 298.15 K (Hartree): -425.434041
Heat capacity at 298.15 K (cal/mol K): 38.221
Atomization energy at 0 K (kcal/mol): -2093.3844567071
Atomization energy at 298.15 K (kcal/mol): -2107.0032845341
Atomization enthalpy at 298.15 K (kcal/mol): -2120.0441765721
Atomization free energy at 298.15 K (kcal/mol): -1940.7472850201