Molecule SMILES: OC1C2[NH2+]CC12C([O-])=O
Rotational constants A, B, C (GHz): 2.85445, 1.35811, 1.12704
Dipole moment mu (Debye): 12.1476
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1083.3184
Zero-point vibrational energy (Hartree): 0.124915
Internal energy at 0 K (Hartree): -474.950112
Internal energy at 298.15 K (Hartree): -474.94191
Enthalpy at 298.15 K (Hartree): -474.940966
Free energy at 298.15 K (Hartree): -474.98338
Heat capacity at 298.15 K (cal/mol K): 30.262
Atomization energy at 0 K (kcal/mol): -1529.0781631871
Atomization energy at 298.15 K (kcal/mol): -1538.1513158181
Atomization enthalpy at 298.15 K (kcal/mol): -1547.041235821
Atomization free energy at 298.15 K (kcal/mol): -1419.9355228171