Molecule SMILES: CC(CC([O-])=O)NC=[NH2+]
Rotational constants A, B, C (GHz): 2.55251, 0.988, 0.74055
Dipole moment mu (Debye): 8.0512
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1502.4535
Zero-point vibrational energy (Hartree): 0.158527
Internal energy at 0 K (Hartree): -456.395329
Internal energy at 298.15 K (Hartree): -456.385528
Enthalpy at 298.15 K (Hartree): -456.384584
Free energy at 298.15 K (Hartree): -456.430398
Heat capacity at 298.15 K (cal/mol K): 35.687
Atomization energy at 0 K (kcal/mol): -1795.8422792311
Atomization energy at 298.15 K (kcal/mol): -1806.5777032031
Atomization enthalpy at 298.15 K (kcal/mol): -1817.2466112211
Atomization free energy at 298.15 K (kcal/mol): -1667.7212566651