Molecule SMILES: OC1CC2CCC2C1
Rotational constants A, B, C (GHz): 3.03496, 1.99922, 1.93228
Dipole moment mu (Debye): 1.3883
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 845.8897
Zero-point vibrational energy (Hartree): 0.179486
Internal energy at 0 K (Hartree): -349.008744
Internal energy at 298.15 K (Hartree): -349.001499
Enthalpy at 298.15 K (Hartree): -349.000555
Free energy at 298.15 K (Hartree): -349.039995
Heat capacity at 298.15 K (cal/mol K): 29.104
Atomization energy at 0 K (kcal/mol): -1890.988958865
Atomization energy at 298.15 K (kcal/mol): -1904.2181036031
Atomization enthalpy at 298.15 K (kcal/mol): -1915.480635135
Atomization free energy at 298.15 K (kcal/mol): -1757.10050108