Molecule SMILES: CCC(CC([O-])=O)[NH2+]C
Rotational constants A, B, C (GHz): 1.92474, 1.1269, 0.75897
Dipole moment mu (Debye): 6.4268
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1540.1534
Zero-point vibrational energy (Hartree): 0.193397
Internal energy at 0 K (Hartree): -441.524989
Internal energy at 298.15 K (Hartree): -441.514529
Enthalpy at 298.15 K (Hartree): -441.513585
Free energy at 298.15 K (Hartree): -441.56118
Heat capacity at 298.15 K (cal/mol K): 37.475
Atomization energy at 0 K (kcal/mol): -2025.4666476011
Atomization energy at 298.15 K (kcal/mol): -2038.454828883
Atomization enthalpy at 298.15 K (kcal/mol): -2050.902724916
Atomization free energy at 298.15 K (kcal/mol): -1878.301354394