Molecule SMILES: CCC(C)([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.00456, 1.51562, 1.34425
Dipole moment mu (Debye): 5.0249
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1022.325
Zero-point vibrational energy (Hartree): 0.164367
Internal energy at 0 K (Hartree): -402.244102
Internal energy at 298.15 K (Hartree): -402.23479
Enthalpy at 298.15 K (Hartree): -402.233846
Free energy at 298.15 K (Hartree): -402.277911
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1753.3981979801
Atomization energy at 298.15 K (kcal/mol): -1764.4404738531
Atomization enthalpy at 298.15 K (kcal/mol): -1775.11000938
Atomization free energy at 298.15 K (kcal/mol): -1627.2362585121