Molecule SMILES: CC(CC([O-])=O)C(N)=[NH2+]
Rotational constants A, B, C (GHz): 2.53034, 1.1385, 0.88628
Dipole moment mu (Debye): 7.3482
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1330.564
Zero-point vibrational energy (Hartree): 0.158911
Internal energy at 0 K (Hartree): -456.402498
Internal energy at 298.15 K (Hartree): -456.392787
Enthalpy at 298.15 K (Hartree): -456.391843
Free energy at 298.15 K (Hartree): -456.437568
Heat capacity at 298.15 K (cal/mol K): 35.681
Atomization energy at 0 K (kcal/mol): -1800.3408912521
Atomization energy at 298.15 K (kcal/mol): -1811.132791034
Atomization enthalpy at 298.15 K (kcal/mol): -1821.801699052
Atomization free energy at 298.15 K (kcal/mol): -1672.220496195