Molecule SMILES: NC1=COC([O-])=C1C[NH3+]
Rotational constants A, B, C (GHz): 2.53542, 0.99147, 0.77475
Dipole moment mu (Debye): 6.5877
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1345
Electronic spatial extent r2 (Bohr^2): 1478.8324
Zero-point vibrational energy (Hartree): 0.132596
Internal energy at 0 K (Hartree): -455.172118
Internal energy at 298.15 K (Hartree): -455.161188
Enthalpy at 298.15 K (Hartree): -455.160244
Free energy at 298.15 K (Hartree): -455.209854
Heat capacity at 298.15 K (cal/mol K): 37.536
Atomization energy at 0 K (kcal/mol): -1656.1179877461
Atomization energy at 298.15 K (kcal/mol): -1664.367848569
Atomization enthalpy at 298.15 K (kcal/mol): -1673.850764577
Atomization free energy at 298.15 K (kcal/mol): -1543.041493455