Molecule SMILES: CC12NC1CC(=C2)C#N
Rotational constants A, B, C (GHz): 4.0426, 1.09095, 0.95141
Dipole moment mu (Debye): 5.5547
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1234.7468
Zero-point vibrational energy (Hartree): 0.137046
Internal energy at 0 K (Hartree): -380.879191
Internal energy at 298.15 K (Hartree): -380.871229
Enthalpy at 298.15 K (Hartree): -380.870285
Free energy at 298.15 K (Hartree): -380.911547
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1745.655364429
Atomization energy at 298.15 K (kcal/mol): -1755.7689269821
Atomization enthalpy at 298.15 K (kcal/mol): -1765.25184299
Atomization free energy at 298.15 K (kcal/mol): -1629.714919062