Molecule SMILES: CN1C2C3C2C2(CN2)C13
Rotational constants A, B, C (GHz): 2.85502, 1.80522, 1.38616
Dipole moment mu (Debye): 1.9763
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 981.3859
Zero-point vibrational energy (Hartree): 0.160203
Internal energy at 0 K (Hartree): -381.962084
Internal energy at 298.15 K (Hartree): -381.954653
Enthalpy at 298.15 K (Hartree): -381.953709
Free energy at 298.15 K (Hartree): -381.993533
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1797.328848052
Atomization energy at 298.15 K (kcal/mol): -1809.5527233721
Atomization enthalpy at 298.15 K (kcal/mol): -1820.22163139
Atomization free energy at 298.15 K (kcal/mol): -1667.4482902501