Molecule SMILES: [NH3+]CC(=O)[N-]C(=N)C#N
Rotational constants A, B, C (GHz): 3.79324, 0.83865, 0.77361
Dipole moment mu (Debye): 6.8499
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1463.051
Zero-point vibrational energy (Hartree): 0.112908
Internal energy at 0 K (Hartree): -450.139767
Internal energy at 298.15 K (Hartree): -450.130558
Enthalpy at 298.15 K (Hartree): -450.129614
Free energy at 298.15 K (Hartree): -450.175325
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1475.284954162
Atomization energy at 298.15 K (kcal/mol): -1482.837024977
Atomization enthalpy at 298.15 K (kcal/mol): -1491.1339489751
Atomization free energy at 298.15 K (kcal/mol): -1373.8525168751