Molecule SMILES: CC(N)=[NH+]CC([O-])=O
Rotational constants A, B, C (GHz): 5.04658, 1.03153, 0.86589
Dipole moment mu (Debye): 7.5841
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1267.5424
Zero-point vibrational energy (Hartree): 0.129229
Internal energy at 0 K (Hartree): -417.111816
Internal energy at 298.15 K (Hartree): -417.102874
Enthalpy at 298.15 K (Hartree): -417.10193
Free energy at 298.15 K (Hartree): -417.14601
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1522.125990976
Atomization energy at 298.15 K (kcal/mol): -1530.734159438
Atomization enthalpy at 298.15 K (kcal/mol): -1539.62470695
Atomization free energy at 298.15 K (kcal/mol): -1415.953978212