Molecule SMILES: CC(C)(C)[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 2.97582, 0.93913, 0.88326
Dipole moment mu (Debye): 5.4492
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1437.2658
Zero-point vibrational energy (Hartree): 0.192108
Internal energy at 0 K (Hartree): -441.526099
Internal energy at 298.15 K (Hartree): -441.515645
Enthalpy at 298.15 K (Hartree): -441.514701
Free energy at 298.15 K (Hartree): -441.561788
Heat capacity at 298.15 K (cal/mol K): 38.927
Atomization energy at 0 K (kcal/mol): -2026.1631825911
Atomization energy at 298.15 K (kcal/mol): -2039.1551289271
Atomization enthalpy at 298.15 K (kcal/mol): -2051.60302496
Atomization free energy at 298.15 K (kcal/mol): -1878.682879866