Molecule SMILES: CCN=C(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.22662, 1.22538, 0.8723
Dipole moment mu (Debye): 3.0615
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1367.4218
Zero-point vibrational energy (Hartree): 0.146611
Internal energy at 0 K (Hartree): -398.112655
Internal energy at 298.15 K (Hartree): -398.103135
Enthalpy at 298.15 K (Hartree): -398.102191
Free energy at 298.15 K (Hartree): -398.148065
Heat capacity at 298.15 K (cal/mol K): 33.367
Atomization energy at 0 K (kcal/mol): -1743.209334347
Atomization energy at 298.15 K (kcal/mol): -1753.233163113
Atomization enthalpy at 298.15 K (kcal/mol): -1763.309075126
Atomization free energy at 298.15 K (kcal/mol): -1622.191713661