Molecule SMILES: CCC1C(C)C11CCO1
Rotational constants A, B, C (GHz): 2.69179, 1.08349, 0.94927
Dipole moment mu (Debye): 1.6323
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1397.113
Zero-point vibrational energy (Hartree): 0.204344
Internal energy at 0 K (Hartree): -388.26395
Internal energy at 298.15 K (Hartree): -388.253864
Enthalpy at 298.15 K (Hartree): -388.25292
Free energy at 298.15 K (Hartree): -388.29928
Heat capacity at 298.15 K (cal/mol K): 36.969
Atomization energy at 0 K (kcal/mol): -2146.9423498571
Atomization energy at 298.15 K (kcal/mol): -2161.0550272671
Atomization enthalpy at 298.15 K (kcal/mol): -2174.095919305
Atomization free energy at 298.15 K (kcal/mol): -1993.1154211061