Molecule SMILES: CC(C)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.04051, 1.46156, 1.23563
Dipole moment mu (Debye): 4.9144
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1062.3833
Zero-point vibrational energy (Hartree): 0.165007
Internal energy at 0 K (Hartree): -402.242612
Internal energy at 298.15 K (Hartree): -402.23347
Enthalpy at 298.15 K (Hartree): -402.232526
Free energy at 298.15 K (Hartree): -402.27633
Heat capacity at 298.15 K (cal/mol K): 33.597
Atomization energy at 0 K (kcal/mol): -1752.4632095701
Atomization energy at 298.15 K (kcal/mol): -1763.6121619731
Atomization enthalpy at 298.15 K (kcal/mol): -1774.2816975
Atomization free energy at 298.15 K (kcal/mol): -1626.244166783