Molecule SMILES: COC(CC[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 1.95904, 1.35534, 1.08199
Dipole moment mu (Debye): 5.3812
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1243.496
Zero-point vibrational energy (Hartree): 0.170466
Internal energy at 0 K (Hartree): -477.443746
Internal energy at 298.15 K (Hartree): -477.433728
Enthalpy at 298.15 K (Hartree): -477.432784
Free energy at 298.15 K (Hartree): -477.479333
Heat capacity at 298.15 K (cal/mol K): 35.618
Atomization energy at 0 K (kcal/mol): -1838.1527010651
Atomization energy at 298.15 K (kcal/mol): -1849.6405083281
Atomization enthalpy at 298.15 K (kcal/mol): -1860.902412351
Atomization free energy at 298.15 K (kcal/mol): -1703.7233305221