Molecule SMILES: CC1N=C(C#N)N2CC12
Rotational constants A, B, C (GHz): 3.41245, 1.29336, 1.0507
Dipole moment mu (Debye): 5.3348
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1131.7602
Zero-point vibrational energy (Hartree): 0.125451
Internal energy at 0 K (Hartree): -396.923418
Internal energy at 298.15 K (Hartree): -396.915669
Enthalpy at 298.15 K (Hartree): -396.914724
Free energy at 298.15 K (Hartree): -396.955719
Heat capacity at 298.15 K (cal/mol K): 29.095
Atomization energy at 0 K (kcal/mol): -1624.804033628
Atomization energy at 298.15 K (kcal/mol): -1634.162075345
Atomization enthalpy at 298.15 K (kcal/mol): -1643.051367839
Atomization free energy at 298.15 K (kcal/mol): -1515.206449233