Molecule SMILES: CCC1C2CC2C1C
Rotational constants A, B, C (GHz): 2.95407, 1.68817, 1.30515
Dipole moment mu (Debye): 0.2469
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1060.6312
Zero-point vibrational energy (Hartree): 0.200534
Internal energy at 0 K (Hartree): -313.048533
Internal energy at 298.15 K (Hartree): -313.039947
Enthalpy at 298.15 K (Hartree): -313.039003
Free energy at 298.15 K (Hartree): -313.081336
Heat capacity at 298.15 K (cal/mol K): 33.021
Atomization energy at 0 K (kcal/mol): -2052.2901473151
Atomization energy at 298.15 K (kcal/mol): -2066.455535481
Atomization enthalpy at 298.15 K (kcal/mol): -2078.904059023
Atomization free energy at 298.15 K (kcal/mol): -1906.2606453981