Molecule SMILES: C[NH2+]CC(=N[O-])C1CN1
Rotational constants A, B, C (GHz): 3.43312, 0.88107, 0.7513
Dipole moment mu (Debye): 5.3123
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1554.3947
Zero-point vibrational energy (Hartree): 0.171746
Internal energy at 0 K (Hartree): -436.369881
Internal energy at 298.15 K (Hartree): -436.36036
Enthalpy at 298.15 K (Hartree): -436.359416
Free energy at 298.15 K (Hartree): -436.40481
Heat capacity at 298.15 K (cal/mol K): 34.339
Atomization energy at 0 K (kcal/mol): -1767.6024917041
Atomization energy at 298.15 K (kcal/mol): -1779.4021709401
Atomization enthalpy at 298.15 K (kcal/mol): -1790.6640749631
Atomization free energy at 298.15 K (kcal/mol): -1632.656053745