Molecule SMILES: CC1(O)C([NH3+])C1C([O-])=O
Rotational constants A, B, C (GHz): 2.25591, 1.3574, 1.1301
Dipole moment mu (Debye): 5.2064
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1149.835
Zero-point vibrational energy (Hartree): 0.146811
Internal energy at 0 K (Hartree): -476.24169
Internal energy at 298.15 K (Hartree): -476.23249
Enthalpy at 298.15 K (Hartree): -476.231546
Free energy at 298.15 K (Hartree): -476.275233
Heat capacity at 298.15 K (cal/mol K): 34.803
Atomization energy at 0 K (kcal/mol): -1711.7033624751
Atomization energy at 298.15 K (kcal/mol): -1721.927366612
Atomization enthalpy at 298.15 K (kcal/mol): -1732.003278625
Atomization free energy at 298.15 K (kcal/mol): -1589.362325308