Molecule SMILES: CC12NC1CC=C2C#N
Rotational constants A, B, C (GHz): 2.69871, 1.53502, 1.11524
Dipole moment mu (Debye): 4.8763
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1093.7463
Zero-point vibrational energy (Hartree): 0.13702
Internal energy at 0 K (Hartree): -380.879506
Internal energy at 298.15 K (Hartree): -380.871543
Enthalpy at 298.15 K (Hartree): -380.870598
Free energy at 298.15 K (Hartree): -380.911828
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1745.853029764
Atomization energy at 298.15 K (kcal/mol): -1755.965964808
Atomization enthalpy at 298.15 K (kcal/mol): -1765.448253307
Atomization free energy at 298.15 K (kcal/mol): -1629.8912490911