Molecule SMILES: OC1CCC1C1CCC1
Rotational constants A, B, C (GHz): 2.88277, 1.14717, 0.90219
Dipole moment mu (Debye): 1.4321
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1366.0519
Zero-point vibrational energy (Hartree): 0.206774
Internal energy at 0 K (Hartree): -388.267324
Internal energy at 298.15 K (Hartree): -388.258269
Enthalpy at 298.15 K (Hartree): -388.257324
Free energy at 298.15 K (Hartree): -388.301347
Heat capacity at 298.15 K (cal/mol K): 34.982
Atomization energy at 0 K (kcal/mol): -2149.059565223
Atomization energy at 298.15 K (kcal/mol): -2163.8192044121
Atomization enthalpy at 298.15 K (kcal/mol): -2176.859468941
Atomization free energy at 298.15 K (kcal/mol): -1994.412482209