Molecule SMILES: C[NH2+]CC1(CN1)C([O-])=O
Rotational constants A, B, C (GHz): 2.49483, 1.24421, 0.92219
Dipole moment mu (Debye): 6.9605
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1296.866
Zero-point vibrational energy (Hartree): 0.159797
Internal energy at 0 K (Hartree): -456.341949
Internal energy at 298.15 K (Hartree): -456.33282
Enthalpy at 298.15 K (Hartree): -456.331876
Free energy at 298.15 K (Hartree): -456.376172
Heat capacity at 298.15 K (cal/mol K): 33.473
Atomization energy at 0 K (kcal/mol): -1762.345848811
Atomization energy at 298.15 K (kcal/mol): -1773.5029588311
Atomization enthalpy at 298.15 K (kcal/mol): -1784.1718668491
Atomization free energy at 298.15 K (kcal/mol): -1633.693953631