Molecule SMILES: CCC1C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.75465, 1.34102, 1.20721
Dipole moment mu (Debye): 0.0542
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1121.2236
Zero-point vibrational energy (Hartree): 0.184403
Internal energy at 0 K (Hartree): -349.915389
Internal energy at 298.15 K (Hartree): -349.90794
Enthalpy at 298.15 K (Hartree): -349.906996
Free energy at 298.15 K (Hartree): -349.947284
Heat capacity at 298.15 K (cal/mol K): 30.698
Atomization energy at 0 K (kcal/mol): -2065.235657985
Atomization energy at 298.15 K (kcal/mol): -2079.2265986491
Atomization enthalpy at 298.15 K (kcal/mol): -2091.081498677
Atomization free energy at 298.15 K (kcal/mol): -1922.8802212631