Molecule SMILES: [NH3+]C1(CC2OC12)C([O-])=O
Rotational constants A, B, C (GHz): 3.01642, 1.42821, 1.1997
Dipole moment mu (Debye): 3.2149
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1031.2308
Zero-point vibrational energy (Hartree): 0.124559
Internal energy at 0 K (Hartree): -475.011521
Internal energy at 298.15 K (Hartree): -475.003711
Enthalpy at 298.15 K (Hartree): -475.002767
Free energy at 298.15 K (Hartree): -475.044005
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -1567.6128633681
Atomization energy at 298.15 K (kcal/mol): -1576.9319995271
Atomization enthalpy at 298.15 K (kcal/mol): -1585.8219195301
Atomization free energy at 298.15 K (kcal/mol): -1457.9782559421