Molecule SMILES: OC1CCCC1C1CC1
Rotational constants A, B, C (GHz): 2.97267, 1.127, 0.96133
Dipole moment mu (Debye): 1.3436
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1340.883
Zero-point vibrational energy (Hartree): 0.207115
Internal energy at 0 K (Hartree): -388.291644
Internal energy at 298.15 K (Hartree): -388.28239
Enthalpy at 298.15 K (Hartree): -388.281446
Free energy at 298.15 K (Hartree): -388.326415
Heat capacity at 298.15 K (cal/mol K): 35.23
Atomization energy at 0 K (kcal/mol): -2164.3205841031
Atomization energy at 298.15 K (kcal/mol): -2178.9553490011
Atomization enthalpy at 298.15 K (kcal/mol): -2191.996241039
Atomization free energy at 298.15 K (kcal/mol): -2010.1428778211