Molecule SMILES: OC12CCC1C21CCC1
Rotational constants A, B, C (GHz): 2.71132, 1.46614, 1.17584
Dipole moment mu (Debye): 1.2323
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1139.5914
Zero-point vibrational energy (Hartree): 0.182467
Internal energy at 0 K (Hartree): -387.045878
Internal energy at 298.15 K (Hartree): -387.037222
Enthalpy at 298.15 K (Hartree): -387.036278
Free energy at 298.15 K (Hartree): -387.079239
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -2010.4428271231
Atomization energy at 298.15 K (kcal/mol): -2023.6757369151
Atomization enthalpy at 298.15 K (kcal/mol): -2035.530636943
Atomization free energy at 298.15 K (kcal/mol): -1868.751294923