Molecule SMILES: NC(C#N)C1=CNN=C1
Rotational constants A, B, C (GHz): 3.32964, 1.10344, 0.97901
Dipole moment mu (Debye): 5.7397
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1197.2432
Zero-point vibrational energy (Hartree): 0.115437
Internal energy at 0 K (Hartree): -413.005443
Internal energy at 298.15 K (Hartree): -412.997282
Enthalpy at 298.15 K (Hartree): -412.996338
Free energy at 298.15 K (Hartree): -413.039282
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1527.671288009
Atomization energy at 298.15 K (kcal/mol): -1535.881615765
Atomization enthalpy at 298.15 K (kcal/mol): -1544.178539763
Atomization free energy at 298.15 K (kcal/mol): -1425.416186423