Molecule SMILES: [NH3+]C1C(O)C1CC([O-])=O
Rotational constants A, B, C (GHz): 3.14385, 1.08034, 0.94002
Dipole moment mu (Debye): 7.0898
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1260.3027
Zero-point vibrational energy (Hartree): 0.148526
Internal energy at 0 K (Hartree): -476.234922
Internal energy at 298.15 K (Hartree): -476.226246
Enthalpy at 298.15 K (Hartree): -476.225302
Free energy at 298.15 K (Hartree): -476.268424
Heat capacity at 298.15 K (cal/mol K): 32.872
Atomization energy at 0 K (kcal/mol): -1707.4563815631
Atomization energy at 298.15 K (kcal/mol): -1718.0092004161
Atomization enthalpy at 298.15 K (kcal/mol): -1728.085112429
Atomization free energy at 298.15 K (kcal/mol): -1585.0896165271