Molecule SMILES: CC(C[NH3+])OCC([O-])=O
Rotational constants A, B, C (GHz): 2.42602, 1.11433, 0.83013
Dipole moment mu (Debye): 6.1998
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1404.4832
Zero-point vibrational energy (Hartree): 0.169763
Internal energy at 0 K (Hartree): -477.451198
Internal energy at 298.15 K (Hartree): -477.441226
Enthalpy at 298.15 K (Hartree): -477.440282
Free energy at 298.15 K (Hartree): -477.486518
Heat capacity at 298.15 K (cal/mol K): 36.162
Atomization energy at 0 K (kcal/mol): -1842.8288981331
Atomization energy at 298.15 K (kcal/mol): -1854.34557081
Atomization enthalpy at 298.15 K (kcal/mol): -1865.6074748331
Atomization free energy at 298.15 K (kcal/mol): -1708.2319826871