Molecule SMILES: [O-]C(=O)C1NC(=[NH2+])C=C1
Rotational constants A, B, C (GHz): 2.20831, 1.17363, 0.92099
Dipole moment mu (Debye): 1.2605
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1267.1025
Zero-point vibrational energy (Hartree): 0.111684
Internal energy at 0 K (Hartree): -454.03326
Internal energy at 298.15 K (Hartree): -454.023428
Enthalpy at 298.15 K (Hartree): -454.022484
Free energy at 298.15 K (Hartree): -454.072167
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1569.325962938
Atomization energy at 298.15 K (kcal/mol): -1576.4877231551
Atomization enthalpy at 298.15 K (kcal/mol): -1584.7846471531
Atomization free energy at 298.15 K (kcal/mol): -1470.355243458