Molecule SMILES: NC1=NCC(O1)C#N
Rotational constants A, B, C (GHz): 4.51241, 1.52889, 1.29785
Dipole moment mu (Debye): 2.9939
Isotropic polarizability alpha (Bohr^3): 59.59
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 906.8189
Zero-point vibrational energy (Hartree): 0.097353
Internal energy at 0 K (Hartree): -394.811561
Internal energy at 298.15 K (Hartree): -394.804441
Enthalpy at 298.15 K (Hartree): -394.803497
Free energy at 298.15 K (Hartree): -394.843489
Heat capacity at 298.15 K (cal/mol K): 25.66
Atomization energy at 0 K (kcal/mol): -1322.127577514
Atomization energy at 298.15 K (kcal/mol): -1329.213409142
Atomization enthalpy at 298.15 K (kcal/mol): -1336.324968639
Atomization free energy at 298.15 K (kcal/mol): -1234.537988767