Molecule SMILES: CCC1CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.01917, 1.3362, 1.2138
Dipole moment mu (Debye): 0.2591
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1172.6024
Zero-point vibrational energy (Hartree): 0.208521
Internal energy at 0 K (Hartree): -351.142833
Internal energy at 298.15 K (Hartree): -351.134808
Enthalpy at 298.15 K (Hartree): -351.133863
Free energy at 298.15 K (Hartree): -351.175325
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -2207.616195067
Atomization energy at 298.15 K (kcal/mol): -2223.0227960351
Atomization enthalpy at 298.15 K (kcal/mol): -2236.063060564
Atomization free energy at 298.15 K (kcal/mol): -2052.264419446