Molecule SMILES: CC1([NH3+])CC1(N)C([O-])=O
Rotational constants A, B, C (GHz): 2.46214, 1.46875, 1.0908
Dipole moment mu (Debye): 5.3065
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1147.5406
Zero-point vibrational energy (Hartree): 0.159219
Internal energy at 0 K (Hartree): -456.367966
Internal energy at 298.15 K (Hartree): -456.358578
Enthalpy at 298.15 K (Hartree): -456.357634
Free energy at 298.15 K (Hartree): -456.401676
Heat capacity at 298.15 K (cal/mol K): 35.769
Atomization energy at 0 K (kcal/mol): -1778.6717504641
Atomization energy at 298.15 K (kcal/mol): -1789.6663356531
Atomization enthalpy at 298.15 K (kcal/mol): -1800.3352436711
Atomization free energy at 298.15 K (kcal/mol): -1649.6979431671