Molecule SMILES: C[C-]1OC(=O)C=C1C[NH3+]
Rotational constants A, B, C (GHz): 2.45106, 1.26483, 0.88284
Dipole moment mu (Debye): 4.9813
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1307.6017
Zero-point vibrational energy (Hartree): 0.147266
Internal energy at 0 K (Hartree): -439.134424
Internal energy at 298.15 K (Hartree): -439.125325
Enthalpy at 298.15 K (Hartree): -439.124381
Free energy at 298.15 K (Hartree): -439.168555
Heat capacity at 298.15 K (cal/mol K): 33.211
Atomization energy at 0 K (kcal/mol): -1781.0688348441
Atomization energy at 298.15 K (kcal/mol): -1791.356844899
Atomization enthalpy at 298.15 K (kcal/mol): -1801.4327569121
Atomization free energy at 298.15 K (kcal/mol): -1659.352796641