Molecule SMILES: C1C2CC3CCC2CC13
Rotational constants A, B, C (GHz): 2.55053, 2.01489, 1.83457
Dipole moment mu (Debye): 0.0239
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3599
Electronic spatial extent r2 (Bohr^2): 929.3408
Zero-point vibrational energy (Hartree): 0.213276
Internal energy at 0 K (Hartree): -351.180042
Internal energy at 298.15 K (Hartree): -351.173896
Enthalpy at 298.15 K (Hartree): -351.172951
Free energy at 298.15 K (Hartree): -351.209938
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -2230.9651774481
Atomization energy at 298.15 K (kcal/mol): -2247.5508678271
Atomization enthalpy at 298.15 K (kcal/mol): -2260.591132356
Atomization free energy at 298.15 K (kcal/mol): -2073.9843884631