Molecule SMILES: CC(C#N)N1N=CC=N1
Rotational constants A, B, C (GHz): 3.27843, 1.20469, 1.1091
Dipole moment mu (Debye): 3.6526
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1125.5246
Zero-point vibrational energy (Hartree): 0.11432
Internal energy at 0 K (Hartree): -413.002305
Internal energy at 298.15 K (Hartree): -412.994339
Enthalpy at 298.15 K (Hartree): -412.993395
Free energy at 298.15 K (Hartree): -413.035923
Heat capacity at 298.15 K (cal/mol K): 28.168
Atomization energy at 0 K (kcal/mol): -1525.702164767
Atomization energy at 298.15 K (kcal/mol): -1534.034856778
Atomization enthalpy at 298.15 K (kcal/mol): -1542.331780776
Atomization free energy at 298.15 K (kcal/mol): -1423.3083836921