Molecule SMILES: CC12C3NC1C(C#N)C23
Rotational constants A, B, C (GHz): 2.86834, 1.51132, 1.22351
Dipole moment mu (Debye): 3.5402
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1044.0753
Zero-point vibrational energy (Hartree): 0.137253
Internal energy at 0 K (Hartree): -380.821442
Internal energy at 298.15 K (Hartree): -380.813831
Enthalpy at 298.15 K (Hartree): -380.812887
Free energy at 298.15 K (Hartree): -380.853534
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1709.417347188
Atomization energy at 298.15 K (kcal/mol): -1719.7511654001
Atomization enthalpy at 298.15 K (kcal/mol): -1729.234081408
Atomization free energy at 298.15 K (kcal/mol): -1593.3112394451