Molecule SMILES: C[NH+]=CNCC([O-])=O
Rotational constants A, B, C (GHz): 7.13664, 0.77973, 0.7359
Dipole moment mu (Debye): 7.4516
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1500.8157
Zero-point vibrational energy (Hartree): 0.129664
Internal energy at 0 K (Hartree): -417.09656
Internal energy at 298.15 K (Hartree): -417.087563
Enthalpy at 298.15 K (Hartree): -417.086619
Free energy at 298.15 K (Hartree): -417.131619
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1512.552713672
Atomization energy at 298.15 K (kcal/mol): -1521.126369139
Atomization enthalpy at 298.15 K (kcal/mol): -1530.016916651
Atomization free energy at 298.15 K (kcal/mol): -1406.923496193