Molecule SMILES: C1NC11CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.12513, 1.13812, 1.03603
Dipole moment mu (Debye): 0.8449
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1201.3736
Zero-point vibrational energy (Hartree): 0.161171
Internal energy at 0 K (Hartree): -382.02701
Internal energy at 298.15 K (Hartree): -382.019301
Enthalpy at 298.15 K (Hartree): -382.018357
Free energy at 298.15 K (Hartree): -382.059395
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1838.0704973861
Atomization energy at 298.15 K (kcal/mol): -1850.119925204
Atomization enthalpy at 298.15 K (kcal/mol): -1860.788833222
Atomization free energy at 298.15 K (kcal/mol): -1708.777288008