Molecule SMILES: CCC(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.66198, 1.6141, 1.10082
Dipole moment mu (Debye): 6.0234
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1109.7543
Zero-point vibrational energy (Hartree): 0.165823
Internal energy at 0 K (Hartree): -402.242247
Internal energy at 298.15 K (Hartree): -402.233316
Enthalpy at 298.15 K (Hartree): -402.232372
Free energy at 298.15 K (Hartree): -402.27585
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -1752.2341687851
Atomization energy at 298.15 K (kcal/mol): -1763.5155255871
Atomization enthalpy at 298.15 K (kcal/mol): -1774.185061114
Atomization free energy at 298.15 K (kcal/mol): -1625.942962463