Molecule SMILES: NC(C#N)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.07801, 1.48098, 1.27495
Dipole moment mu (Debye): 4.7168
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1066.6712
Zero-point vibrational energy (Hartree): 0.112336
Internal energy at 0 K (Hartree): -412.955289
Internal energy at 298.15 K (Hartree): -412.946264
Enthalpy at 298.15 K (Hartree): -412.94532
Free energy at 298.15 K (Hartree): -412.989119
Heat capacity at 298.15 K (cal/mol K): 32.182
Atomization energy at 0 K (kcal/mol): -1496.199201623
Atomization energy at 298.15 K (kcal/mol): -1503.867361603
Atomization enthalpy at 298.15 K (kcal/mol): -1512.164285601
Atomization free energy at 298.15 K (kcal/mol): -1393.938452456