Molecule SMILES: CC12NC1C(C=C2)C#N
Rotational constants A, B, C (GHz): 3.26257, 1.19527, 1.13455
Dipole moment mu (Debye): 3.7968
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1141.9964
Zero-point vibrational energy (Hartree): 0.136909
Internal energy at 0 K (Hartree): -380.869881
Internal energy at 298.15 K (Hartree): -380.861961
Enthalpy at 298.15 K (Hartree): -380.861017
Free energy at 298.15 K (Hartree): -380.90227
Heat capacity at 298.15 K (cal/mol K): 30.483
Atomization energy at 0 K (kcal/mol): -1739.8132556391
Atomization energy at 298.15 K (kcal/mol): -1749.9531735701
Atomization enthalpy at 298.15 K (kcal/mol): -1759.436089578
Atomization free energy at 298.15 K (kcal/mol): -1623.893518069