Molecule SMILES: CCC1CC2CC2C1
Rotational constants A, B, C (GHz): 4.73332, 1.27265, 1.12767
Dipole moment mu (Debye): 0.2439
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1152.2022
Zero-point vibrational energy (Hartree): 0.202161
Internal energy at 0 K (Hartree): -313.076974
Internal energy at 298.15 K (Hartree): -313.068942
Enthalpy at 298.15 K (Hartree): -313.067998
Free energy at 298.15 K (Hartree): -313.109429
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -2070.137130784
Atomization energy at 298.15 K (kcal/mol): -2084.6501589361
Atomization enthalpy at 298.15 K (kcal/mol): -2097.098682478
Atomization free energy at 298.15 K (kcal/mol): -1923.889255735