Molecule SMILES: CC(C#N)N1C=NN=C1
Rotational constants A, B, C (GHz): 3.38321, 1.16336, 1.0295
Dipole moment mu (Debye): 5.4042
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1155.1103
Zero-point vibrational energy (Hartree): 0.113743
Internal energy at 0 K (Hartree): -413.006582
Internal energy at 298.15 K (Hartree): -412.998499
Enthalpy at 298.15 K (Hartree): -412.997555
Free energy at 298.15 K (Hartree): -413.040477
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1528.38602076
Atomization energy at 298.15 K (kcal/mol): -1536.645294218
Atomization enthalpy at 298.15 K (kcal/mol): -1544.942218216
Atomization free energy at 298.15 K (kcal/mol): -1426.1660596781