Molecule SMILES: C(C#N)NC=NCC#N
Rotational constants A, B, C (GHz): 7.22854, 0.58724, 0.55027
Dipole moment mu (Debye): 2.1271
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1850.454
Zero-point vibrational energy (Hartree): 0.112009
Internal energy at 0 K (Hartree): -413.006597
Internal energy at 298.15 K (Hartree): -412.997023
Enthalpy at 298.15 K (Hartree): -412.996079
Free energy at 298.15 K (Hartree): -413.043074
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1528.395433395
Atomization energy at 298.15 K (kcal/mol): -1535.719090934
Atomization enthalpy at 298.15 K (kcal/mol): -1544.016014932
Atomization free energy at 298.15 K (kcal/mol): -1427.795700551