Molecule SMILES: [NH3+]CC1OC1CC([O-])=O
Rotational constants A, B, C (GHz): 2.52316, 1.28602, 0.99606
Dipole moment mu (Debye): 5.303
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1199.6754
Zero-point vibrational energy (Hartree): 0.148548
Internal energy at 0 K (Hartree): -476.232551
Internal energy at 298.15 K (Hartree): -476.223902
Enthalpy at 298.15 K (Hartree): -476.222957
Free energy at 298.15 K (Hartree): -476.266217
Heat capacity at 298.15 K (cal/mol K): 32.024
Atomization energy at 0 K (kcal/mol): -1705.9685577241
Atomization energy at 298.15 K (kcal/mol): -1716.5383193201
Atomization enthalpy at 298.15 K (kcal/mol): -1726.613603824
Atomization free energy at 298.15 K (kcal/mol): -1583.7047041641