Molecule SMILES: CC1(CN1C=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.70971, 1.64481, 1.19215
Dipole moment mu (Debye): 2.474
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1045.5031
Zero-point vibrational energy (Hartree): 0.136531
Internal energy at 0 K (Hartree): -455.166131
Internal energy at 298.15 K (Hartree): -455.157874
Enthalpy at 298.15 K (Hartree): -455.156929
Free energy at 298.15 K (Hartree): -455.19867
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1652.3610913631
Atomization energy at 298.15 K (kcal/mol): -1662.2882837431
Atomization enthalpy at 298.15 K (kcal/mol): -1671.770572242
Atomization free energy at 298.15 K (kcal/mol): -1536.023432799