Molecule SMILES: [NH3+]C1(CC([O-])=O)CC1O
Rotational constants A, B, C (GHz): 2.84988, 1.04389, 0.99943
Dipole moment mu (Debye): 5.0113
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1260.159
Zero-point vibrational energy (Hartree): 0.147261
Internal energy at 0 K (Hartree): -476.237838
Internal energy at 298.15 K (Hartree): -476.228918
Enthalpy at 298.15 K (Hartree): -476.227974
Free energy at 298.15 K (Hartree): -476.271747
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -1709.2861978071
Atomization energy at 298.15 K (kcal/mol): -1719.6859044641
Atomization enthalpy at 298.15 K (kcal/mol): -1729.7618164771
Atomization free energy at 298.15 K (kcal/mol): -1587.1748289341