Molecule SMILES: CC1C(=N)N2CC12C#N
Rotational constants A, B, C (GHz): 2.84434, 1.33839, 1.11957
Dipole moment mu (Debye): 3.2458
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1111.0134
Zero-point vibrational energy (Hartree): 0.124227
Internal energy at 0 K (Hartree): -396.903964
Internal energy at 298.15 K (Hartree): -396.895724
Enthalpy at 298.15 K (Hartree): -396.89478
Free energy at 298.15 K (Hartree): -396.93679
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1612.596473542
Atomization energy at 298.15 K (kcal/mol): -1621.64640834
Atomization enthalpy at 298.15 K (kcal/mol): -1630.536328343
Atomization free energy at 298.15 K (kcal/mol): -1503.328331372