Molecule SMILES: c1cnoc1NCC#N
Rotational constants A, B, C (GHz): 7.34137, 0.78309, 0.71488
Dipole moment mu (Debye): 2.839
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1455.9052
Zero-point vibrational energy (Hartree): 0.101745
Internal energy at 0 K (Hartree): -432.861154
Internal energy at 298.15 K (Hartree): -432.853152
Enthalpy at 298.15 K (Hartree): -432.852208
Free energy at 298.15 K (Hartree): -432.89507
Heat capacity at 298.15 K (cal/mol K): 28.13
Atomization energy at 0 K (kcal/mol): -1449.399580403
Atomization energy at 298.15 K (kcal/mol): -1456.8211293461
Atomization enthalpy at 298.15 K (kcal/mol): -1464.525057339
Atomization free energy at 298.15 K (kcal/mol): -1353.930361143