Molecule SMILES: C1CC23CCOC2CC13
Rotational constants A, B, C (GHz): 3.0921, 1.59648, 1.31461
Dipole moment mu (Debye): 1.5252
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1043.0537
Zero-point vibrational energy (Hartree): 0.185122
Internal energy at 0 K (Hartree): -387.074607
Internal energy at 298.15 K (Hartree): -387.067206
Enthalpy at 298.15 K (Hartree): -387.066261
Free energy at 298.15 K (Hartree): -387.106435
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -2028.4705331841
Atomization energy at 298.15 K (kcal/mol): -2042.4909667711
Atomization enthalpy at 298.15 K (kcal/mol): -2054.34523929
Atomization free energy at 298.15 K (kcal/mol): -1885.817029687