Molecule SMILES: C[NH2+]CC(C)(N)C([O-])=O
Rotational constants A, B, C (GHz): 1.91792, 1.42875, 1.19793
Dipole moment mu (Debye): 4.9102
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1199.0286
Zero-point vibrational energy (Hartree): 0.182399
Internal energy at 0 K (Hartree): -457.572307
Internal energy at 298.15 K (Hartree): -457.562113
Enthalpy at 298.15 K (Hartree): -457.561169
Free energy at 298.15 K (Hartree): -457.607375
Heat capacity at 298.15 K (cal/mol K): 37.697
Atomization energy at 0 K (kcal/mol): -1906.5549471191
Atomization energy at 298.15 K (kcal/mol): -1918.8208655421
Atomization enthalpy at 298.15 K (kcal/mol): -1930.6757655701
Atomization free energy at 298.15 K (kcal/mol): -1765.062335272