Molecule SMILES: c1cn[nH]c1NCC#N
Rotational constants A, B, C (GHz): 6.98416, 0.75096, 0.70894
Dipole moment mu (Debye): 1.9403
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1498.6719
Zero-point vibrational energy (Hartree): 0.115136
Internal energy at 0 K (Hartree): -413.002554
Internal energy at 298.15 K (Hartree): -412.994425
Enthalpy at 298.15 K (Hartree): -412.993481
Free energy at 298.15 K (Hartree): -413.037112
Heat capacity at 298.15 K (cal/mol K): 28.59
Atomization energy at 0 K (kcal/mol): -1525.858414508
Atomization energy at 298.15 K (kcal/mol): -1534.088822552
Atomization enthalpy at 298.15 K (kcal/mol): -1542.38574655
Atomization free energy at 298.15 K (kcal/mol): -1424.054491893