Molecule SMILES: CC1C(O)C1([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.51828, 1.20456, 1.14636
Dipole moment mu (Debye): 5.4983
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1175.0534
Zero-point vibrational energy (Hartree): 0.146634
Internal energy at 0 K (Hartree): -476.243469
Internal energy at 298.15 K (Hartree): -476.233915
Enthalpy at 298.15 K (Hartree): -476.23297
Free energy at 298.15 K (Hartree): -476.277628
Heat capacity at 298.15 K (cal/mol K): 35.159
Atomization energy at 0 K (kcal/mol): -1712.8197009861
Atomization energy at 298.15 K (kcal/mol): -1722.8215669371
Atomization enthalpy at 298.15 K (kcal/mol): -1732.896851441
Atomization free energy at 298.15 K (kcal/mol): -1590.865209363