Molecule SMILES: CC([NH3+])(CCO)C([O-])=O
Rotational constants A, B, C (GHz): 2.63694, 1.0466, 0.97945
Dipole moment mu (Debye): 4.4107
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1307.9294
Zero-point vibrational energy (Hartree): 0.170199
Internal energy at 0 K (Hartree): -477.456588
Internal energy at 298.15 K (Hartree): -477.446628
Enthalpy at 298.15 K (Hartree): -477.445684
Free energy at 298.15 K (Hartree): -477.491543
Heat capacity at 298.15 K (cal/mol K): 37.065
Atomization energy at 0 K (kcal/mol): -1846.2111716431
Atomization energy at 298.15 K (kcal/mol): -1857.735374428
Atomization enthalpy at 298.15 K (kcal/mol): -1868.9972784511
Atomization free energy at 298.15 K (kcal/mol): -1711.385215412