Molecule SMILES: OC12CC1CC21CCC1
Rotational constants A, B, C (GHz): 2.84764, 1.42016, 1.24323
Dipole moment mu (Debye): 1.3382
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1114.8136
Zero-point vibrational energy (Hartree): 0.182875
Internal energy at 0 K (Hartree): -387.047832
Internal energy at 298.15 K (Hartree): -387.03955
Enthalpy at 298.15 K (Hartree): -387.038606
Free energy at 298.15 K (Hartree): -387.080375
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -2011.6689797091
Atomization energy at 298.15 K (kcal/mol): -2025.1365778671
Atomization enthalpy at 298.15 K (kcal/mol): -2036.991477895
Atomization free energy at 298.15 K (kcal/mol): -1869.4641451471