Molecule SMILES: CC([NH3+])C1=NON=C1[O-]
Rotational constants A, B, C (GHz): 2.63833, 1.52075, 0.99734
Dipole moment mu (Debye): 6.3638
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1136.6777
Zero-point vibrational energy (Hartree): 0.125028
Internal energy at 0 K (Hartree): -471.166631
Internal energy at 298.15 K (Hartree): -471.158567
Enthalpy at 298.15 K (Hartree): -471.157623
Free energy at 298.15 K (Hartree): -471.199411
Heat capacity at 298.15 K (cal/mol K): 30.358
Atomization energy at 0 K (kcal/mol): -1504.070674519
Atomization energy at 298.15 K (kcal/mol): -1513.2297958831
Atomization enthalpy at 298.15 K (kcal/mol): -1522.1197158861
Atomization free energy at 298.15 K (kcal/mol): -1394.2616195911