Molecule SMILES: N=C(C#N)N1CC=CC1
Rotational constants A, B, C (GHz): 3.32595, 1.276, 0.93291
Dipole moment mu (Debye): 6.0133
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1186.0479
Zero-point vibrational energy (Hartree): 0.125649
Internal energy at 0 K (Hartree): -396.944647
Internal energy at 298.15 K (Hartree): -396.936505
Enthalpy at 298.15 K (Hartree): -396.935561
Free energy at 298.15 K (Hartree): -396.978053
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1638.125422189
Atomization energy at 298.15 K (kcal/mol): -1647.236852869
Atomization enthalpy at 298.15 K (kcal/mol): -1656.126772872
Atomization free energy at 298.15 K (kcal/mol): -1529.221235239