Molecule SMILES: [NH3+]C1COCC1C([O-])=O
Rotational constants A, B, C (GHz): 2.45141, 1.47923, 0.9933
Dipole moment mu (Debye): 5.5389
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1159.883
Zero-point vibrational energy (Hartree): 0.149924
Internal energy at 0 K (Hartree): -476.253513
Internal energy at 298.15 K (Hartree): -476.245302
Enthalpy at 298.15 K (Hartree): -476.244358
Free energy at 298.15 K (Hartree): -476.287157
Heat capacity at 298.15 K (cal/mol K): 30.771
Atomization energy at 0 K (kcal/mol): -1719.1224013821
Atomization energy at 298.15 K (kcal/mol): -1729.96701192
Atomization enthalpy at 298.15 K (kcal/mol): -1740.042923933
Atomization free energy at 298.15 K (kcal/mol): -1596.8447426241