Molecule SMILES: O=C1O[C-]2C[NH2+]CC2=C1
Rotational constants A, B, C (GHz): 4.56564, 1.21928, 0.98523
Dipole moment mu (Debye): 13.4626
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.1263
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1114
Electronic spatial extent r2 (Bohr^2): 1141.5633
Zero-point vibrational energy (Hartree): 0.126449
Internal energy at 0 K (Hartree): -437.848179
Internal energy at 298.15 K (Hartree): -437.840845
Enthalpy at 298.15 K (Hartree): -437.839901
Free energy at 298.15 K (Hartree): -437.880143
Heat capacity at 298.15 K (cal/mol K): 28.215
Atomization energy at 0 K (kcal/mol): -1601.7901410531
Atomization energy at 298.15 K (kcal/mol): -1611.408599005
Atomization enthalpy at 298.15 K (kcal/mol): -1620.298519008
Atomization free energy at 298.15 K (kcal/mol): -1492.085252619