Molecule SMILES: CC1C2CN3C4C3C2C14
Rotational constants A, B, C (GHz): 3.01394, 1.8231, 1.71036
Dipole moment mu (Debye): 1.4688
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 915.6755
Zero-point vibrational energy (Hartree): 0.174169
Internal energy at 0 K (Hartree): -365.961222
Internal energy at 298.15 K (Hartree): -365.95455
Enthalpy at 298.15 K (Hartree): -365.953606
Free energy at 298.15 K (Hartree): -365.991892
Heat capacity at 298.15 K (cal/mol K): 28.431
Atomization energy at 0 K (kcal/mol): -1945.392106638
Atomization energy at 298.15 K (kcal/mol): -1958.981441542
Atomization enthalpy at 298.15 K (kcal/mol): -1970.243345565
Atomization free energy at 298.15 K (kcal/mol): -1808.6453453581