Molecule SMILES: CC1CC2CC3C1C23C
Rotational constants A, B, C (GHz): 2.75665, 1.44425, 1.39038
Dipole moment mu (Debye): 0.4137
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1116.7781
Zero-point vibrational energy (Hartree): 0.207611
Internal energy at 0 K (Hartree): -351.14989
Internal energy at 298.15 K (Hartree): -351.141524
Enthalpy at 298.15 K (Hartree): -351.14058
Free energy at 298.15 K (Hartree): -351.182175
Heat capacity at 298.15 K (cal/mol K): 33.937
Atomization energy at 0 K (kcal/mol): -2212.0445260801
Atomization energy at 298.15 K (kcal/mol): -2227.2371464791
Atomization enthalpy at 298.15 K (kcal/mol): -2240.278038517
Atomization free energy at 298.15 K (kcal/mol): -2056.562856096