Molecule SMILES: C[NH+](C)CC(CO)=N[O-]
Rotational constants A, B, C (GHz): 2.44661, 1.15795, 1.02901
Dipole moment mu (Debye): 8.8159
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.1458
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1287.1518
Zero-point vibrational energy (Hartree): 0.181263
Internal energy at 0 K (Hartree): -457.425547
Internal energy at 298.15 K (Hartree): -457.41534
Enthalpy at 298.15 K (Hartree): -457.414396
Free energy at 298.15 K (Hartree): -457.460442
Heat capacity at 298.15 K (cal/mol K): 37.375
Atomization energy at 0 K (kcal/mol): -1814.4617262791
Atomization energy at 298.15 K (kcal/mol): -1826.7194870851
Atomization enthalpy at 298.15 K (kcal/mol): -1838.574387113
Atomization free energy at 298.15 K (kcal/mol): -1672.8605553751