Molecule SMILES: CC([NH+]=C(N)N)C([O-])=O
Rotational constants A, B, C (GHz): 3.02695, 0.98192, 0.81801
Dipole moment mu (Debye): 7.2728
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1397.7385
Zero-point vibrational energy (Hartree): 0.147481
Internal energy at 0 K (Hartree): -472.459299
Internal energy at 298.15 K (Hartree): -472.449556
Enthalpy at 298.15 K (Hartree): -472.448612
Free energy at 298.15 K (Hartree): -472.494262
Heat capacity at 298.15 K (cal/mol K): 35.834
Atomization energy at 0 K (kcal/mol): -1687.379858617
Atomization energy at 298.15 K (kcal/mol): -1697.262497858
Atomization enthalpy at 298.15 K (kcal/mol): -1707.3384098711
Atomization free energy at 298.15 K (kcal/mol): -1565.569694064