Molecule SMILES: Cn1cnc(n1)C#N
Rotational constants A, B, C (GHz): 6.77366, 1.3948, 1.16515
Dipole moment mu (Debye): 7.2668
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 950.4502
Zero-point vibrational energy (Hartree): 0.086018
Internal energy at 0 K (Hartree): -373.738124
Internal energy at 298.15 K (Hartree): -373.731296
Enthalpy at 298.15 K (Hartree): -373.730352
Free energy at 298.15 K (Hartree): -373.769613
Heat capacity at 298.15 K (cal/mol K): 23.522
Atomization energy at 0 K (kcal/mol): -1264.1168805
Atomization energy at 298.15 K (kcal/mol): -1270.497392012
Atomization enthalpy at 298.15 K (kcal/mol): -1277.015955504
Atomization free energy at 298.15 K (kcal/mol): -1182.885212941