Molecule SMILES: CC1C2C(N=CN12)C#N
Rotational constants A, B, C (GHz): 3.65204, 1.23642, 1.15373
Dipole moment mu (Debye): 5.2325
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1091.1605
Zero-point vibrational energy (Hartree): 0.125546
Internal energy at 0 K (Hartree): -396.919814
Internal energy at 298.15 K (Hartree): -396.912112
Enthalpy at 298.15 K (Hartree): -396.911167
Free energy at 298.15 K (Hartree): -396.952126
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1622.542491192
Atomization energy at 298.15 K (kcal/mol): -1631.930025832
Atomization enthalpy at 298.15 K (kcal/mol): -1640.819318326
Atomization free energy at 298.15 K (kcal/mol): -1512.9518093961