Molecule SMILES: N=C(C#N)N1CC2CC12
Rotational constants A, B, C (GHz): 2.98223, 1.40947, 1.05917
Dipole moment mu (Debye): 5.8357
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1108.3763
Zero-point vibrational energy (Hartree): 0.125134
Internal energy at 0 K (Hartree): -396.89529
Internal energy at 298.15 K (Hartree): -396.887403
Enthalpy at 298.15 K (Hartree): -396.886459
Free energy at 298.15 K (Hartree): -396.928271
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1607.153460476
Atomization energy at 298.15 K (kcal/mol): -1616.424905951
Atomization enthalpy at 298.15 K (kcal/mol): -1625.314825954
Atomization free energy at 298.15 K (kcal/mol): -1497.982582201