Molecule SMILES: CC1=CCC23CC12CC3
Rotational constants A, B, C (GHz): 2.64737, 1.68767, 1.34302
Dipole moment mu (Debye): 0.2781
Isotropic polarizability alpha (Bohr^3): 87.66
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1063.3325
Zero-point vibrational energy (Hartree): 0.183945
Internal energy at 0 K (Hartree): -349.933876
Internal energy at 298.15 K (Hartree): -349.925974
Enthalpy at 298.15 K (Hartree): -349.92503
Free energy at 298.15 K (Hartree): -349.965703
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -2076.836416868
Atomization energy at 298.15 K (kcal/mol): -2090.5430959551
Atomization enthalpy at 298.15 K (kcal/mol): -2102.397995983
Atomization free energy at 298.15 K (kcal/mol): -1934.4383095341