Molecule SMILES: N=C(C(=O)C#N)N1CC1
Rotational constants A, B, C (GHz): 3.84909, 1.12561, 0.90024
Dipole moment mu (Debye): 5.8862
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.109
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1216.0947
Zero-point vibrational energy (Hartree): 0.100095
Internal energy at 0 K (Hartree): -432.848451
Internal energy at 298.15 K (Hartree): -432.839951
Enthalpy at 298.15 K (Hartree): -432.839007
Free energy at 298.15 K (Hartree): -432.882421
Heat capacity at 298.15 K (cal/mol K): 29.585
Atomization energy at 0 K (kcal/mol): -1441.428333576
Atomization energy at 298.15 K (kcal/mol): -1448.537383037
Atomization enthalpy at 298.15 K (kcal/mol): -1456.24131103
Atomization free energy at 298.15 K (kcal/mol): -1345.992999802