Molecule SMILES: CC1C23CCC12OCC3
Rotational constants A, B, C (GHz): 2.56518, 1.60623, 1.47238
Dipole moment mu (Debye): 1.2868
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1044.2291
Zero-point vibrational energy (Hartree): 0.183972
Internal energy at 0 K (Hartree): -387.052218
Internal energy at 298.15 K (Hartree): -387.044234
Enthalpy at 298.15 K (Hartree): -387.04329
Free energy at 298.15 K (Hartree): -387.084147
Heat capacity at 298.15 K (cal/mol K): 32.18
Atomization energy at 0 K (kcal/mol): -2014.421234183
Atomization energy at 298.15 K (kcal/mol): -2028.0758300231
Atomization enthalpy at 298.15 K (kcal/mol): -2039.930730051
Atomization free energy at 298.15 K (kcal/mol): -1871.831109095