Molecule SMILES: CC1(C)COC1CCO
Rotational constants A, B, C (GHz): 2.98229, 0.86402, 0.79965
Dipole moment mu (Debye): 1.0847
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1567.5773
Zero-point vibrational energy (Hartree): 0.203588
Internal energy at 0 K (Hartree): -425.410151
Internal energy at 298.15 K (Hartree): -425.399528
Enthalpy at 298.15 K (Hartree): -425.398583
Free energy at 298.15 K (Hartree): -425.446227
Heat capacity at 298.15 K (cal/mol K): 38.592
Atomization energy at 0 K (kcal/mol): -2102.0089404031
Atomization energy at 298.15 K (kcal/mol): -2115.784017971
Atomization enthalpy at 298.15 K (kcal/mol): -2128.8242825
Atomization free energy at 298.15 K (kcal/mol): -1948.3941096941