Molecule SMILES: NC(N)=[NH+]CC([O-])=O
Rotational constants A, B, C (GHz): 5.2155, 1.03458, 0.87053
Dipole moment mu (Debye): 7.53
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1232.211
Zero-point vibrational energy (Hartree): 0.119309
Internal energy at 0 K (Hartree): -433.168202
Internal energy at 298.15 K (Hartree): -433.159786
Enthalpy at 298.15 K (Hartree): -433.158842
Free energy at 298.15 K (Hartree): -433.201838
Heat capacity at 298.15 K (cal/mol K): 30.369
Atomization energy at 0 K (kcal/mol): -1408.904542106
Atomization energy at 298.15 K (kcal/mol): -1416.953600049
Atomization enthalpy at 298.15 K (kcal/mol): -1425.251151556
Atomization free energy at 298.15 K (kcal/mol): -1308.759753287