Molecule SMILES: [NH3+]CC1(CC1O)C([O-])=O
Rotational constants A, B, C (GHz): 2.06177, 1.5951, 1.08547
Dipole moment mu (Debye): 5.7679
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1137.0786
Zero-point vibrational energy (Hartree): 0.147788
Internal energy at 0 K (Hartree): -476.240586
Internal energy at 298.15 K (Hartree): -476.231545
Enthalpy at 298.15 K (Hartree): -476.230601
Free energy at 298.15 K (Hartree): -476.274368
Heat capacity at 298.15 K (cal/mol K): 33.792
Atomization energy at 0 K (kcal/mol): -1711.0105925391
Atomization energy at 298.15 K (kcal/mol): -1721.334370607
Atomization enthalpy at 298.15 K (kcal/mol): -1731.4102826201
Atomization free energy at 298.15 K (kcal/mol): -1588.819530023