Molecule SMILES: [NH3+]C12COC1C2C([O-])=O
Rotational constants A, B, C (GHz): 2.65871, 1.37384, 1.21489
Dipole moment mu (Debye): 5.7169
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1066.1321
Zero-point vibrational energy (Hartree): 0.1237
Internal energy at 0 K (Hartree): -474.990243
Internal energy at 298.15 K (Hartree): -474.981892
Enthalpy at 298.15 K (Hartree): -474.980948
Free energy at 298.15 K (Hartree): -475.023756
Heat capacity at 298.15 K (cal/mol K): 31.084
Atomization energy at 0 K (kcal/mol): -1554.2607268661
Atomization energy at 298.15 K (kcal/mol): -1563.2403806561
Atomization enthalpy at 298.15 K (kcal/mol): -1572.1303006591
Atomization free energy at 298.15 K (kcal/mol): -1445.2718262011