Molecule SMILES: CC([NH3+])CCC([O-])=O
Rotational constants A, B, C (GHz): 4.37515, 1.11029, 0.9398
Dipole moment mu (Debye): 6.9227
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1238.8308
Zero-point vibrational energy (Hartree): 0.165678
Internal energy at 0 K (Hartree): -402.244586
Internal energy at 298.15 K (Hartree): -402.235719
Enthalpy at 298.15 K (Hartree): -402.234775
Free energy at 298.15 K (Hartree): -402.278391
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1753.7019123361
Atomization energy at 298.15 K (kcal/mol): -1765.0234297141
Atomization enthalpy at 298.15 K (kcal/mol): -1775.6929652411
Atomization free energy at 298.15 K (kcal/mol): -1627.5374628321