Molecule SMILES: OC1CC2CCCC2C1
Rotational constants A, B, C (GHz): 3.54938, 1.12113, 0.94372
Dipole moment mu (Debye): 1.4513
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1311.7165
Zero-point vibrational energy (Hartree): 0.209202
Internal energy at 0 K (Hartree): -388.322975
Internal energy at 298.15 K (Hartree): -388.314684
Enthalpy at 298.15 K (Hartree): -388.313739
Free energy at 298.15 K (Hartree): -388.356031
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -2183.981068582
Atomization energy at 298.15 K (kcal/mol): -2199.2201246471
Atomization enthalpy at 298.15 K (kcal/mol): -2212.260389176
Atomization free energy at 298.15 K (kcal/mol): -2028.727184365