Molecule SMILES: CC1CC2C3CC2C13C
Rotational constants A, B, C (GHz): 2.56741, 1.8029, 1.30694
Dipole moment mu (Debye): 0.1847
Isotropic polarizability alpha (Bohr^3): 89.01
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3665
Electronic spatial extent r2 (Bohr^2): 1079.654
Zero-point vibrational energy (Hartree): 0.207459
Internal energy at 0 K (Hartree): -351.132722
Internal energy at 298.15 K (Hartree): -351.124617
Enthalpy at 298.15 K (Hartree): -351.123673
Free energy at 298.15 K (Hartree): -351.164725
Heat capacity at 298.15 K (cal/mol K): 33.511
Atomization energy at 0 K (kcal/mol): -2201.271451568
Atomization energy at 298.15 K (kcal/mol): -2216.6278518161
Atomization enthalpy at 298.15 K (kcal/mol): -2229.668743854
Atomization free energy at 298.15 K (kcal/mol): -2045.612824046