Molecule SMILES: OC12CCC1C1CCC21
Rotational constants A, B, C (GHz): 2.63123, 1.64234, 1.42505
Dipole moment mu (Debye): 1.2588
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1028.603
Zero-point vibrational energy (Hartree): 0.183681
Internal energy at 0 K (Hartree): -387.040639
Internal energy at 298.15 K (Hartree): -387.032837
Enthalpy at 298.15 K (Hartree): -387.031893
Free energy at 298.15 K (Hartree): -387.072496
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -2007.155307472
Atomization energy at 298.15 K (kcal/mol): -2020.92410995
Atomization enthalpy at 298.15 K (kcal/mol): -2032.779009978
Atomization free energy at 298.15 K (kcal/mol): -1864.5200017361