Molecule SMILES: C[NH2+]CC1(CO1)C([O-])=O
Rotational constants A, B, C (GHz): 2.53174, 1.25911, 0.93262
Dipole moment mu (Debye): 5.8102
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1271.3103
Zero-point vibrational energy (Hartree): 0.147047
Internal energy at 0 K (Hartree): -476.22551
Internal energy at 298.15 K (Hartree): -476.216459
Enthalpy at 298.15 K (Hartree): -476.215515
Free energy at 298.15 K (Hartree): -476.259789
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1701.5502668551
Atomization energy at 298.15 K (kcal/mol): -1711.867769833
Atomization enthalpy at 298.15 K (kcal/mol): -1721.9436818461
Atomization free energy at 298.15 K (kcal/mol): -1579.6710763121