Molecule SMILES: NC(C#N)C12CN(C1)C2
Rotational constants A, B, C (GHz): 2.93554, 1.29632, 1.07382
Dipole moment mu (Debye): 2.6168
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1147.9462
Zero-point vibrational energy (Hartree): 0.149409
Internal energy at 0 K (Hartree): -398.050155
Internal energy at 298.15 K (Hartree): -398.04187
Enthalpy at 298.15 K (Hartree): -398.040925
Free energy at 298.15 K (Hartree): -398.083566
Heat capacity at 298.15 K (cal/mol K): 31.165
Atomization energy at 0 K (kcal/mol): -1703.990021847
Atomization energy at 298.15 K (kcal/mol): -1714.788824228
Atomization enthalpy at 298.15 K (kcal/mol): -1724.864108732
Atomization free energy at 298.15 K (kcal/mol): -1581.71801067