Molecule SMILES: CCC1C2CC3C2C13C
Rotational constants A, B, C (GHz): 2.53615, 1.44633, 1.11549
Dipole moment mu (Debye): 0.2791
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1221.5434
Zero-point vibrational energy (Hartree): 0.206199
Internal energy at 0 K (Hartree): -351.116477
Internal energy at 298.15 K (Hartree): -351.107663
Enthalpy at 298.15 K (Hartree): -351.106719
Free energy at 298.15 K (Hartree): -351.149703
Heat capacity at 298.15 K (cal/mol K): 34.847
Atomization energy at 0 K (kcal/mol): -2191.077567863
Atomization energy at 298.15 K (kcal/mol): -2205.9890642301
Atomization enthalpy at 298.15 K (kcal/mol): -2219.029956268
Atomization free energy at 298.15 K (kcal/mol): -2036.186383848