Molecule SMILES: [O-]C(=O)CCC1C[NH2+]C1
Rotational constants A, B, C (GHz): 2.83258, 1.21923, 1.02844
Dipole moment mu (Debye): 6.331
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1215.3695
Zero-point vibrational energy (Hartree): 0.173218
Internal energy at 0 K (Hartree): -440.300178
Internal energy at 298.15 K (Hartree): -440.29181
Enthalpy at 298.15 K (Hartree): -440.290866
Free energy at 298.15 K (Hartree): -440.333492
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -1884.7383417161
Atomization energy at 298.15 K (kcal/mol): -1897.262166338
Atomization enthalpy at 298.15 K (kcal/mol): -1908.524070361
Atomization free energy at 298.15 K (kcal/mol): -1749.138666888