Molecule SMILES: CC12CNC1C2C#N
Rotational constants A, B, C (GHz): 3.27999, 1.83591, 1.51124
Dipole moment mu (Debye): 5.6859
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 885.2139
Zero-point vibrational energy (Hartree): 0.131224
Internal energy at 0 K (Hartree): -342.752425
Internal energy at 298.15 K (Hartree): -342.744936
Enthalpy at 298.15 K (Hartree): -342.743992
Free energy at 298.15 K (Hartree): -342.78401
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1569.956609483
Atomization energy at 298.15 K (kcal/mol): -1579.47780354
Atomization enthalpy at 298.15 K (kcal/mol): -1588.368351052
Atomization free energy at 298.15 K (kcal/mol): -1462.659473082