Molecule SMILES: [O-]C(=O)C1[NH2+]CC=C1
Rotational constants A, B, C (GHz): 4.26168, 1.62674, 1.33711
Dipole moment mu (Debye): 5.3327
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 904.207
Zero-point vibrational energy (Hartree): 0.120892
Internal energy at 0 K (Hartree): -399.836649
Internal energy at 298.15 K (Hartree): -399.829745
Enthalpy at 298.15 K (Hartree): -399.828801
Free energy at 298.15 K (Hartree): -399.868313
Heat capacity at 298.15 K (cal/mol K): 25.569
Atomization energy at 0 K (kcal/mol): -1498.4030132311
Atomization energy at 298.15 K (kcal/mol): -1507.4021198
Atomization enthalpy at 298.15 K (kcal/mol): -1515.699671307
Atomization free energy at 298.15 K (kcal/mol): -1397.636990502