Molecule SMILES: NC=[NH+]CC([O-])=O
Rotational constants A, B, C (GHz): 8.20044, 1.2732, 1.14203
Dipole moment mu (Debye): 7.2557
Isotropic polarizability alpha (Bohr^3): 54.97
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 966.6252
Zero-point vibrational energy (Hartree): 0.101581
Internal energy at 0 K (Hartree): -377.813742
Internal energy at 298.15 K (Hartree): -377.806295
Enthalpy at 298.15 K (Hartree): -377.805351
Free energy at 298.15 K (Hartree): -377.845832
Heat capacity at 298.15 K (cal/mol K): 25.786
Atomization energy at 0 K (kcal/mol): -1239.272544172
Atomization energy at 298.15 K (kcal/mol): -1246.152552848
Atomization enthalpy at 298.15 K (kcal/mol): -1253.264739854
Atomization free energy at 298.15 K (kcal/mol): -1154.278332649