Molecule SMILES: NC(N)=[NH+]CCC([O-])=O
Rotational constants A, B, C (GHz): 3.75984, 0.89771, 0.7678
Dipole moment mu (Debye): 8.7932
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1439.5088
Zero-point vibrational energy (Hartree): 0.148615
Internal energy at 0 K (Hartree): -472.457852
Internal energy at 298.15 K (Hartree): -472.448614
Enthalpy at 298.15 K (Hartree): -472.447669
Free energy at 298.15 K (Hartree): -472.492228
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -1686.471853094
Atomization energy at 298.15 K (kcal/mol): -1696.6713843801
Atomization enthalpy at 298.15 K (kcal/mol): -1706.746668884
Atomization free energy at 298.15 K (kcal/mol): -1564.293340758