Molecule SMILES: C[NH+]=CN(C)CC([O-])=O
Rotational constants A, B, C (GHz): 2.1883, 1.50441, 0.97662
Dipole moment mu (Debye): 3.8029
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1233.6693
Zero-point vibrational energy (Hartree): 0.159306
Internal energy at 0 K (Hartree): -456.36994
Internal energy at 298.15 K (Hartree): -456.360733
Enthalpy at 298.15 K (Hartree): -456.359789
Free energy at 298.15 K (Hartree): -456.404156
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -1779.91045323
Atomization energy at 298.15 K (kcal/mol): -1791.018617548
Atomization enthalpy at 298.15 K (kcal/mol): -1801.687525566
Atomization free energy at 298.15 K (kcal/mol): -1651.254165487