Molecule SMILES: CN1C2C=CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.82737, 1.61258, 1.3851
Dipole moment mu (Debye): 2.3557
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1013.3324
Zero-point vibrational energy (Hartree): 0.160566
Internal energy at 0 K (Hartree): -382.014148
Internal energy at 298.15 K (Hartree): -382.006388
Enthalpy at 298.15 K (Hartree): -382.005444
Free energy at 298.15 K (Hartree): -382.046065
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1829.999476628
Atomization energy at 298.15 K (kcal/mol): -1842.0169014871
Atomization enthalpy at 298.15 K (kcal/mol): -1852.685809505
Atomization free energy at 298.15 K (kcal/mol): -1700.412593038