Molecule SMILES: OC1CCC2CCC2C1
Rotational constants A, B, C (GHz): 2.83511, 1.30384, 1.03332
Dipole moment mu (Debye): 1.5014
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1238.678
Zero-point vibrational energy (Hartree): 0.208766
Internal energy at 0 K (Hartree): -388.298928
Internal energy at 298.15 K (Hartree): -388.290675
Enthalpy at 298.15 K (Hartree): -388.289731
Free energy at 298.15 K (Hartree): -388.331346
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -2168.891359659
Atomization energy at 298.15 K (kcal/mol): -2184.1542610661
Atomization enthalpy at 298.15 K (kcal/mol): -2197.195153104
Atomization free energy at 298.15 K (kcal/mol): -2013.2371247