Molecule SMILES: CN=C(C#N)N1CC1C
Rotational constants A, B, C (GHz): 2.3311, 1.33072, 1.02061
Dipole moment mu (Debye): 3.0955
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1238.6267
Zero-point vibrational energy (Hartree): 0.146012
Internal energy at 0 K (Hartree): -398.115609
Internal energy at 298.15 K (Hartree): -398.105964
Enthalpy at 298.15 K (Hartree): -398.10502
Free energy at 298.15 K (Hartree): -398.150414
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1745.062995933
Atomization energy at 298.15 K (kcal/mol): -1755.008386074
Atomization enthalpy at 298.15 K (kcal/mol): -1765.084298087
Atomization free energy at 298.15 K (kcal/mol): -1623.665732302