Molecule SMILES: COC(C)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.09828, 1.25429, 1.13454
Dipole moment mu (Debye): 4.0652
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1228.5111
Zero-point vibrational energy (Hartree): 0.16955
Internal energy at 0 K (Hartree): -477.449707
Internal energy at 298.15 K (Hartree): -477.439469
Enthalpy at 298.15 K (Hartree): -477.438524
Free energy at 298.15 K (Hartree): -477.485202
Heat capacity at 298.15 K (cal/mol K): 36.769
Atomization energy at 0 K (kcal/mol): -1841.8932822141
Atomization energy at 298.15 K (kcal/mol): -1853.243037497
Atomization enthalpy at 298.15 K (kcal/mol): -1864.504314011
Atomization free energy at 298.15 K (kcal/mol): -1707.406180843