Molecule SMILES: CC(C)C(C)([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.09159, 1.35107, 1.17432
Dipole moment mu (Debye): 4.7777
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1219.2192
Zero-point vibrational energy (Hartree): 0.192467
Internal energy at 0 K (Hartree): -441.529598
Internal energy at 298.15 K (Hartree): -441.518967
Enthalpy at 298.15 K (Hartree): -441.518023
Free energy at 298.15 K (Hartree): -441.565049
Heat capacity at 298.15 K (cal/mol K): 39.694
Atomization energy at 0 K (kcal/mol): -2028.3588365821
Atomization energy at 298.15 K (kcal/mol): -2041.2397138251
Atomization enthalpy at 298.15 K (kcal/mol): -2053.687609858
Atomization free energy at 298.15 K (kcal/mol): -1880.729186715