Molecule SMILES: [NH3+]C1(COC1)C([O-])=O
Rotational constants A, B, C (GHz): 3.36956, 1.80318, 1.4454
Dipole moment mu (Debye): 4.5571
Isotropic polarizability alpha (Bohr^3): 56.55
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 868.7804
Zero-point vibrational energy (Hartree): 0.119352
Internal energy at 0 K (Hartree): -436.939323
Internal energy at 298.15 K (Hartree): -436.931703
Enthalpy at 298.15 K (Hartree): -436.930759
Free energy at 298.15 K (Hartree): -436.971881
Heat capacity at 298.15 K (cal/mol K): 27.537
Atomization energy at 0 K (kcal/mol): -1426.1560195341
Atomization energy at 298.15 K (kcal/mol): -1434.7052021501
Atomization enthalpy at 298.15 K (kcal/mol): -1443.0027536571
Atomization free energy at 298.15 K (kcal/mol): -1325.694966179