Molecule SMILES: CC1[NH2+]C(C1N)C([O-])=O
Rotational constants A, B, C (GHz): 2.88003, 1.15902, 0.92389
Dipole moment mu (Debye): 4.6909
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1283.5268
Zero-point vibrational energy (Hartree): 0.160304
Internal energy at 0 K (Hartree): -456.358448
Internal energy at 298.15 K (Hartree): -456.349335
Enthalpy at 298.15 K (Hartree): -456.34839
Free energy at 298.15 K (Hartree): -456.39258
Heat capacity at 298.15 K (cal/mol K): 33.878
Atomization energy at 0 K (kcal/mol): -1772.6991198021
Atomization energy at 298.15 K (kcal/mol): -1783.8662699661
Atomization enthalpy at 298.15 K (kcal/mol): -1794.534550475
Atomization free energy at 298.15 K (kcal/mol): -1643.9901213031