Molecule SMILES: OC12CCC3C1CCC23
Rotational constants A, B, C (GHz): 2.60699, 1.93256, 1.49045
Dipole moment mu (Debye): 1.2968
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 974.6831
Zero-point vibrational energy (Hartree): 0.186097
Internal energy at 0 K (Hartree): -387.100264
Internal energy at 298.15 K (Hartree): -387.093014
Enthalpy at 298.15 K (Hartree): -387.09207
Free energy at 298.15 K (Hartree): -387.131296
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -2044.570531597
Atomization energy at 298.15 K (kcal/mol): -2058.6857190431
Atomization enthalpy at 298.15 K (kcal/mol): -2070.540619071
Atomization free energy at 298.15 K (kcal/mol): -1901.4175309361