Molecule SMILES: O=C[C-]1C2C[NH2+]C1C2=O
Rotational constants A, B, C (GHz): 2.42525, 1.35917, 1.01317
Dipole moment mu (Debye): 0.7647
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.101
HOMO-LUMO gap (Hartree): 0.1452
Electronic spatial extent r2 (Bohr^2): 1166.7292
Zero-point vibrational energy (Hartree): 0.123131
Internal energy at 0 K (Hartree): -437.880988
Internal energy at 298.15 K (Hartree): -437.871908
Enthalpy at 298.15 K (Hartree): -437.870963
Free energy at 298.15 K (Hartree): -437.915716
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1622.3780838341
Atomization energy at 298.15 K (kcal/mol): -1630.9009110721
Atomization enthalpy at 298.15 K (kcal/mol): -1639.790203566
Atomization free energy at 298.15 K (kcal/mol): -1514.407630276