Molecule SMILES: NC(=[NH2+])C#CC([O-])=O
Rotational constants A, B, C (GHz): 5.58832, 0.83726, 0.82792
Dipole moment mu (Debye): 15.0512
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1245
Electronic spatial extent r2 (Bohr^2): 1340.2604
Zero-point vibrational energy (Hartree): 0.081224
Internal energy at 0 K (Hartree): -414.632712
Internal energy at 298.15 K (Hartree): -414.623253
Enthalpy at 298.15 K (Hartree): -414.622309
Free energy at 298.15 K (Hartree): -414.668877
Heat capacity at 298.15 K (cal/mol K): 30.434
Atomization energy at 0 K (kcal/mol): -1222.1691588681
Atomization energy at 298.15 K (kcal/mol): -1226.898694201
Atomization enthalpy at 298.15 K (kcal/mol): -1233.417257693
Atomization free energy at 298.15 K (kcal/mol): -1143.975889887