Molecule SMILES: C1CC12CCC23CC3
Rotational constants A, B, C (GHz): 2.99704, 2.048, 1.54464
Dipole moment mu (Debye): 0.1826
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 920.2747
Zero-point vibrational energy (Hartree): 0.177302
Internal energy at 0 K (Hartree): -311.829815
Internal energy at 298.15 K (Hartree): -311.822167
Enthalpy at 298.15 K (Hartree): -311.821223
Free energy at 298.15 K (Hartree): -311.86189
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1915.385253767
Atomization energy at 298.15 K (kcal/mol): -1928.362139887
Atomization enthalpy at 298.15 K (kcal/mol): -1939.624671419
Atomization free energy at 298.15 K (kcal/mol): -1782.2698870701