Molecule SMILES: C1CC2C3CCC2C13
Rotational constants A, B, C (GHz): 4.39764, 1.94412, 1.94411
Dipole moment mu (Debye): 0.0
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3664
Electronic spatial extent r2 (Bohr^2): 814.0599
Zero-point vibrational energy (Hartree): 0.182372
Internal energy at 0 K (Hartree): -311.878205
Internal energy at 298.15 K (Hartree): -311.87232
Enthalpy at 298.15 K (Hartree): -311.871376
Free energy at 298.15 K (Hartree): -311.907747
Heat capacity at 298.15 K (cal/mol K): 25.473
Atomization energy at 0 K (kcal/mol): -1945.750414277
Atomization energy at 298.15 K (kcal/mol): -1959.8335987641
Atomization enthalpy at 298.15 K (kcal/mol): -1971.096130296
Atomization free energy at 298.15 K (kcal/mol): -1811.045567283