Molecule SMILES: C1C2CC3OCCC1C23
Rotational constants A, B, C (GHz): 2.68751, 1.95887, 1.42138
Dipole moment mu (Debye): 1.285
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 981.9529
Zero-point vibrational energy (Hartree): 0.18628
Internal energy at 0 K (Hartree): -387.069044
Internal energy at 298.15 K (Hartree): -387.062076
Enthalpy at 298.15 K (Hartree): -387.061132
Free energy at 298.15 K (Hartree): -387.100223
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -2024.9797006171
Atomization energy at 298.15 K (kcal/mol): -2039.271845601
Atomization enthalpy at 298.15 K (kcal/mol): -2051.126745629
Atomization free energy at 298.15 K (kcal/mol): -1881.9189437791