Molecule SMILES: OC1CCC11CCC1O
Rotational constants A, B, C (GHz): 2.24408, 1.39102, 1.34682
Dipole moment mu (Debye): 1.7095
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1125.6971
Zero-point vibrational energy (Hartree): 0.182258
Internal energy at 0 K (Hartree): -424.200906
Internal energy at 298.15 K (Hartree): -424.191875
Enthalpy at 298.15 K (Hartree): -424.190931
Free energy at 298.15 K (Hartree): -424.234422
Heat capacity at 298.15 K (cal/mol K): 35.033
Atomization energy at 0 K (kcal/mol): -1971.048439612
Atomization energy at 298.15 K (kcal/mol): -1984.04540602
Atomization enthalpy at 298.15 K (kcal/mol): -1995.900306048
Atomization free energy at 298.15 K (kcal/mol): -1829.1981476351