Molecule SMILES: NC(=[NH2+])CC(C=O)=N[O-]
Rotational constants A, B, C (GHz): 3.19355, 0.9772, 0.76518
Dipole moment mu (Debye): 9.2674
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 1407.8923
Zero-point vibrational energy (Hartree): 0.122547
Internal energy at 0 K (Hartree): -471.16035
Internal energy at 298.15 K (Hartree): -471.150911
Enthalpy at 298.15 K (Hartree): -471.149967
Free energy at 298.15 K (Hartree): -471.195679
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -1500.12929049
Atomization energy at 298.15 K (kcal/mol): -1508.4255869791
Atomization enthalpy at 298.15 K (kcal/mol): -1517.315506982
Atomization free energy at 298.15 K (kcal/mol): -1391.919756003