Molecule SMILES: CC[NH2+]CC(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.20491, 1.05255, 0.97325
Dipole moment mu (Debye): 4.4659
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1367.4617
Zero-point vibrational energy (Hartree): 0.170791
Internal energy at 0 K (Hartree): -477.453261
Internal energy at 298.15 K (Hartree): -477.443427
Enthalpy at 298.15 K (Hartree): -477.442483
Free energy at 298.15 K (Hartree): -477.489004
Heat capacity at 298.15 K (cal/mol K): 35.375
Atomization energy at 0 K (kcal/mol): -1844.1234492001
Atomization energy at 298.15 K (kcal/mol): -1855.726718119
Atomization enthalpy at 298.15 K (kcal/mol): -1866.9886221421
Atomization free energy at 298.15 K (kcal/mol): -1709.7919700611