Molecule SMILES: O=C[C-]1C2[NH2+]CC12C=O
Rotational constants A, B, C (GHz): 2.24924, 1.14945, 0.87179
Dipole moment mu (Debye): 1.8933
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0905
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1319.7311
Zero-point vibrational energy (Hartree): 0.12063
Internal energy at 0 K (Hartree): -437.835711
Internal energy at 298.15 K (Hartree): -437.825921
Enthalpy at 298.15 K (Hartree): -437.824976
Free energy at 298.15 K (Hartree): -437.87129
Heat capacity at 298.15 K (cal/mol K): 33.488
Atomization energy at 0 K (kcal/mol): -1593.9663588411
Atomization energy at 298.15 K (kcal/mol): -1602.043654689
Atomization enthalpy at 298.15 K (kcal/mol): -1610.932947183
Atomization free energy at 298.15 K (kcal/mol): -1486.529915442