Molecule SMILES: [NH3+]C1(C2COC12)C([O-])=O
Rotational constants A, B, C (GHz): 3.46507, 1.31341, 1.10633
Dipole moment mu (Debye): 4.4497
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1076.9269
Zero-point vibrational energy (Hartree): 0.124965
Internal energy at 0 K (Hartree): -475.006861
Internal energy at 298.15 K (Hartree): -474.99911
Enthalpy at 298.15 K (Hartree): -474.998166
Free energy at 298.15 K (Hartree): -475.039159
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1564.6886714281
Atomization energy at 298.15 K (kcal/mol): -1574.044830618
Atomization enthalpy at 298.15 K (kcal/mol): -1582.9347506211
Atomization free energy at 298.15 K (kcal/mol): -1454.937347328