Molecule SMILES: [O-]C(=O)C1C2CN2C1=[NH2+]
Rotational constants A, B, C (GHz): 3.04127, 0.9414, 0.78111
Dipole moment mu (Debye): 1.0397
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1400.9967
Zero-point vibrational energy (Hartree): 0.110016
Internal energy at 0 K (Hartree): -453.93496
Internal energy at 298.15 K (Hartree): -453.925382
Enthalpy at 298.15 K (Hartree): -453.924438
Free energy at 298.15 K (Hartree): -453.972672
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1507.6418282381
Atomization energy at 298.15 K (kcal/mol): -1514.9629757411
Atomization enthalpy at 298.15 K (kcal/mol): -1523.259899739
Atomization free energy at 298.15 K (kcal/mol): -1407.9212355031