Molecule SMILES: C[NH2+]C(C)C(N)C([O-])=O
Rotational constants A, B, C (GHz): 2.62769, 1.04749, 0.8476
Dipole moment mu (Debye): 5.1269
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1420.0804
Zero-point vibrational energy (Hartree): 0.182624
Internal energy at 0 K (Hartree): -457.570367
Internal energy at 298.15 K (Hartree): -457.560167
Enthalpy at 298.15 K (Hartree): -457.559223
Free energy at 298.15 K (Hartree): -457.605968
Heat capacity at 298.15 K (cal/mol K): 37.278
Atomization energy at 0 K (kcal/mol): -1905.337579659
Atomization energy at 298.15 K (kcal/mol): -1917.5997330281
Atomization enthalpy at 298.15 K (kcal/mol): -1929.454633056
Atomization free energy at 298.15 K (kcal/mol): -1764.1794301091