Molecule SMILES: CC1CCC2CC12C
Rotational constants A, B, C (GHz): 2.43103, 2.35591, 1.53311
Dipole moment mu (Debye): 0.211
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 954.7576
Zero-point vibrational energy (Hartree): 0.201591
Internal energy at 0 K (Hartree): -313.086933
Internal energy at 298.15 K (Hartree): -313.07882
Enthalpy at 298.15 K (Hartree): -313.077876
Free energy at 298.15 K (Hartree): -313.118634
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -2076.386492915
Atomization energy at 298.15 K (kcal/mol): -2090.8486928381
Atomization enthalpy at 298.15 K (kcal/mol): -2103.29721638
Atomization free energy at 298.15 K (kcal/mol): -1929.66547608