Molecule SMILES: COC1(C)CC1CCO
Rotational constants A, B, C (GHz): 3.05706, 0.79397, 0.71212
Dipole moment mu (Debye): 2.1141
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1694.9322
Zero-point vibrational energy (Hartree): 0.202679
Internal energy at 0 K (Hartree): -425.399712
Internal energy at 298.15 K (Hartree): -425.388635
Enthalpy at 298.15 K (Hartree): -425.387691
Free energy at 298.15 K (Hartree): -425.43631
Heat capacity at 298.15 K (cal/mol K): 39.722
Atomization energy at 0 K (kcal/mol): -2095.4583739521
Atomization energy at 298.15 K (kcal/mol): -2108.9485624341
Atomization enthalpy at 298.15 K (kcal/mol): -2121.989454472
Atomization free energy at 298.15 K (kcal/mol): -1942.171102941