Molecule SMILES: OCC1[NH2+]CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.51101, 1.229, 1.02458
Dipole moment mu (Debye): 4.324
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1205.2316
Zero-point vibrational energy (Hartree): 0.148627
Internal energy at 0 K (Hartree): -476.224939
Internal energy at 298.15 K (Hartree): -476.216241
Enthalpy at 298.15 K (Hartree): -476.215296
Free energy at 298.15 K (Hartree): -476.25873
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1701.1919592161
Atomization energy at 298.15 K (kcal/mol): -1711.7309728711
Atomization enthalpy at 298.15 K (kcal/mol): -1721.8062573751
Atomization free energy at 298.15 K (kcal/mol): -1579.0065442811