Molecule SMILES: O=CC1(CC2NC12)C#N
Rotational constants A, B, C (GHz): 2.56697, 1.53426, 1.16267
Dipole moment mu (Debye): 5.8432
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1046.4415
Zero-point vibrational energy (Hartree): 0.112129
Internal energy at 0 K (Hartree): -416.772335
Internal energy at 298.15 K (Hartree): -416.764374
Enthalpy at 298.15 K (Hartree): -416.76343
Free energy at 298.15 K (Hartree): -416.805195
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1542.269029876
Atomization energy at 298.15 K (kcal/mol): -1550.605486941
Atomization enthalpy at 298.15 K (kcal/mol): -1558.9024109391
Atomization free energy at 298.15 K (kcal/mol): -1439.7597871451