Molecule SMILES: NC12CN3CC1C23C#N
Rotational constants A, B, C (GHz): 2.47527, 1.71613, 1.32222
Dipole moment mu (Debye): 5.7431
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 993.3197
Zero-point vibrational energy (Hartree): 0.126236
Internal energy at 0 K (Hartree): -396.859152
Internal energy at 298.15 K (Hartree): -396.851734
Enthalpy at 298.15 K (Hartree): -396.85079
Free energy at 298.15 K (Hartree): -396.890868
Heat capacity at 298.15 K (cal/mol K): 29.104
Atomization energy at 0 K (kcal/mol): -1584.476540234
Atomization energy at 298.15 K (kcal/mol): -1594.0422874301
Atomization enthalpy at 298.15 K (kcal/mol): -1602.932207433
Atomization free energy at 298.15 K (kcal/mol): -1474.511863074