Molecule SMILES: [NH3+]C1(CO)CC1C([O-])=O
Rotational constants A, B, C (GHz): 3.69731, 0.95905, 0.87124
Dipole moment mu (Debye): 6.6325
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1331.8625
Zero-point vibrational energy (Hartree): 0.147463
Internal energy at 0 K (Hartree): -476.238816
Internal energy at 298.15 K (Hartree): -476.229669
Enthalpy at 298.15 K (Hartree): -476.228724
Free energy at 298.15 K (Hartree): -476.272789
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1709.8999016091
Atomization energy at 298.15 K (kcal/mol): -1720.1571637231
Atomization enthalpy at 298.15 K (kcal/mol): -1730.232448227
Atomization free energy at 298.15 K (kcal/mol): -1587.8286933121