Molecule SMILES: CC(C)(C)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.29801, 1.30901, 1.03825
Dipole moment mu (Debye): 4.8492
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1261.3551
Zero-point vibrational energy (Hartree): 0.192683
Internal energy at 0 K (Hartree): -441.529161
Internal energy at 298.15 K (Hartree): -441.518818
Enthalpy at 298.15 K (Hartree): -441.517874
Free energy at 298.15 K (Hartree): -441.563919
Heat capacity at 298.15 K (cal/mol K): 39.385
Atomization energy at 0 K (kcal/mol): -2028.0846151491
Atomization energy at 298.15 K (kcal/mol): -2041.1462149841
Atomization enthalpy at 298.15 K (kcal/mol): -2053.594111017
Atomization free energy at 298.15 K (kcal/mol): -1880.020101545