Molecule SMILES: CN=C(NC=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.54713, 1.14355, 0.7935
Dipole moment mu (Debye): 6.9813
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1375.3822
Zero-point vibrational energy (Hartree): 0.122752
Internal energy at 0 K (Hartree): -471.247467
Internal energy at 298.15 K (Hartree): -471.237543
Enthalpy at 298.15 K (Hartree): -471.236599
Free energy at 298.15 K (Hartree): -471.283904
Heat capacity at 298.15 K (cal/mol K): 33.819
Atomization energy at 0 K (kcal/mol): -1554.795992043
Atomization energy at 298.15 K (kcal/mol): -1562.7879466671
Atomization enthalpy at 298.15 K (kcal/mol): -1571.67786667
Atomization free energy at 298.15 K (kcal/mol): -1447.281737528