Molecule SMILES: CCC12C3C1C1CC3C21
Rotational constants A, B, C (GHz): 4.07724, 1.27598, 1.21439
Dipole moment mu (Debye): 0.2798
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1135.6333
Zero-point vibrational energy (Hartree): 0.183933
Internal energy at 0 K (Hartree): -349.889637
Internal energy at 298.15 K (Hartree): -349.882096
Enthalpy at 298.15 K (Hartree): -349.881151
Free energy at 298.15 K (Hartree): -349.921608
Heat capacity at 298.15 K (cal/mol K): 30.816
Atomization energy at 0 K (kcal/mol): -2049.076046217
Atomization energy at 298.15 K (kcal/mol): -2063.0092560531
Atomization enthalpy at 298.15 K (kcal/mol): -2074.863528572
Atomization free energy at 298.15 K (kcal/mol): -1906.7683001791