Molecule SMILES: C1C2C3CCC=CC2C13
Rotational constants A, B, C (GHz): 3.09818, 1.65881, 1.28851
Dipole moment mu (Debye): 0.3013
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1045.8514
Zero-point vibrational energy (Hartree): 0.186732
Internal energy at 0 K (Hartree): -349.912166
Internal energy at 298.15 K (Hartree): -349.905244
Enthalpy at 298.15 K (Hartree): -349.9043
Free energy at 298.15 K (Hartree): -349.943146
Heat capacity at 298.15 K (cal/mol K): 29.384
Atomization energy at 0 K (kcal/mol): -2063.2131964781
Atomization energy at 298.15 K (kcal/mol): -2077.5348343851
Atomization enthalpy at 298.15 K (kcal/mol): -2089.389734413
Atomization free energy at 298.15 K (kcal/mol): -1920.2835890211