Molecule SMILES: [NH3+]C1CC(C1O)C([O-])=O
Rotational constants A, B, C (GHz): 3.21821, 1.13341, 0.99703
Dipole moment mu (Debye): 15.0248
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.1594
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.1413
Electronic spatial extent r2 (Bohr^2): 1207.3525
Zero-point vibrational energy (Hartree): 0.147836
Internal energy at 0 K (Hartree): -476.166393
Internal energy at 298.15 K (Hartree): -476.157485
Enthalpy at 298.15 K (Hartree): -476.156541
Free energy at 298.15 K (Hartree): -476.200386
Heat capacity at 298.15 K (cal/mol K): 33.136
Atomization energy at 0 K (kcal/mol): -1664.4538173021
Atomization energy at 298.15 K (kcal/mol): -1674.8610540671
Atomization enthalpy at 298.15 K (kcal/mol): -1684.9369660801
Atomization free energy at 298.15 K (kcal/mol): -1542.395159185