Molecule SMILES: NC1C2[NH2+]CC12C([O-])=O
Rotational constants A, B, C (GHz): 2.82857, 1.36464, 1.12906
Dipole moment mu (Debye): 12.7522
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.1769
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1100.6868
Zero-point vibrational energy (Hartree): 0.137948
Internal energy at 0 K (Hartree): -455.075486
Internal energy at 298.15 K (Hartree): -455.067298
Enthalpy at 298.15 K (Hartree): -455.066354
Free energy at 298.15 K (Hartree): -455.108607
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1595.4805380581
Atomization energy at 298.15 K (kcal/mol): -1605.4510285591
Atomization enthalpy at 298.15 K (kcal/mol): -1614.933944567
Atomization free energy at 298.15 K (kcal/mol): -1479.5080897321