Molecule SMILES: NC(=[NH2+])[C-](OC=N)C#N
Rotational constants A, B, C (GHz): 2.18865, 1.48758, 0.95498
Dipole moment mu (Debye): 5.224
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1184.7014
Zero-point vibrational energy (Hartree): 0.112675
Internal energy at 0 K (Hartree): -450.137281
Internal energy at 298.15 K (Hartree): -450.128068
Enthalpy at 298.15 K (Hartree): -450.127124
Free energy at 298.15 K (Hartree): -450.171389
Heat capacity at 298.15 K (cal/mol K): 33.269
Atomization energy at 0 K (kcal/mol): -1473.724966788
Atomization energy at 298.15 K (kcal/mol): -1481.274527567
Atomization enthalpy at 298.15 K (kcal/mol): -1489.571451565
Atomization free energy at 298.15 K (kcal/mol): -1371.382641451