Molecule SMILES: CC(CC[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.83917, 1.58032, 1.08859
Dipole moment mu (Debye): 6.5112
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1102.6149
Zero-point vibrational energy (Hartree): 0.165886
Internal energy at 0 K (Hartree): -402.241811
Internal energy at 298.15 K (Hartree): -402.232954
Enthalpy at 298.15 K (Hartree): -402.23201
Free energy at 298.15 K (Hartree): -402.275447
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1751.9605748611
Atomization energy at 298.15 K (kcal/mol): -1763.2883673291
Atomization enthalpy at 298.15 K (kcal/mol): -1773.957902856
Atomization free energy at 298.15 K (kcal/mol): -1625.690076336