Molecule SMILES: [NH3+]CC1(CC([O-])=O)CO1
Rotational constants A, B, C (GHz): 2.79672, 1.18071, 0.94837
Dipole moment mu (Debye): 10.4299
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1245.302
Zero-point vibrational energy (Hartree): 0.144964
Internal energy at 0 K (Hartree): -476.155268
Internal energy at 298.15 K (Hartree): -476.14642
Enthalpy at 298.15 K (Hartree): -476.145475
Free energy at 298.15 K (Hartree): -476.189205
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -1657.4727796771
Atomization energy at 298.15 K (kcal/mol): -1667.9176669821
Atomization enthalpy at 298.15 K (kcal/mol): -1677.9929514861
Atomization free energy at 298.15 K (kcal/mol): -1535.3789810561