Molecule SMILES: C[NH2+]CC(CO)C([O-])=O
Rotational constants A, B, C (GHz): 2.6731, 1.00779, 0.77031
Dipole moment mu (Debye): 6.2961
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1484.396
Zero-point vibrational energy (Hartree): 0.171101
Internal energy at 0 K (Hartree): -477.452168
Internal energy at 298.15 K (Hartree): -477.442491
Enthalpy at 298.15 K (Hartree): -477.441547
Free energy at 298.15 K (Hartree): -477.487178
Heat capacity at 298.15 K (cal/mol K): 35
Atomization energy at 0 K (kcal/mol): -1843.4375818631
Atomization energy at 298.15 K (kcal/mol): -1855.1393696951
Atomization enthalpy at 298.15 K (kcal/mol): -1866.4012737181
Atomization free energy at 298.15 K (kcal/mol): -1708.646138627