Molecule SMILES: CC(C#N)N1C=CC=N1
Rotational constants A, B, C (GHz): 3.37911, 1.22872, 1.01372
Dipole moment mu (Debye): 2.1585
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1163.5417
Zero-point vibrational energy (Hartree): 0.12578
Internal energy at 0 K (Hartree): -396.960637
Internal energy at 298.15 K (Hartree): -396.952485
Enthalpy at 298.15 K (Hartree): -396.951541
Free energy at 298.15 K (Hartree): -396.994383
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1648.159291099
Atomization energy at 298.15 K (kcal/mol): -1657.2644466891
Atomization enthalpy at 298.15 K (kcal/mol): -1666.154366692
Atomization free energy at 298.15 K (kcal/mol): -1539.4684572091