Molecule SMILES: NC1(CNCC=C1)C#N
Rotational constants A, B, C (GHz): 2.45623, 1.40254, 1.29687
Dipole moment mu (Debye): 4.2272
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1084.4918
Zero-point vibrational energy (Hartree): 0.150018
Internal energy at 0 K (Hartree): -398.132567
Internal energy at 298.15 K (Hartree): -398.124115
Enthalpy at 298.15 K (Hartree): -398.123171
Free energy at 298.15 K (Hartree): -398.165429
Heat capacity at 298.15 K (cal/mol K): 32.431
Atomization energy at 0 K (kcal/mol): -1755.704293555
Atomization energy at 298.15 K (kcal/mol): -1766.3983019331
Atomization enthalpy at 298.15 K (kcal/mol): -1776.474213946
Atomization free energy at 298.15 K (kcal/mol): -1633.087779937