Molecule SMILES: [NH3+]C(C([O-])=O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.69833, 1.29027, 1.08715
Dipole moment mu (Debye): 3.8303
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1157.9053
Zero-point vibrational energy (Hartree): 0.147391
Internal energy at 0 K (Hartree): -476.239356
Internal energy at 298.15 K (Hartree): -476.23039
Enthalpy at 298.15 K (Hartree): -476.229446
Free energy at 298.15 K (Hartree): -476.273231
Heat capacity at 298.15 K (cal/mol K): 33.969
Atomization energy at 0 K (kcal/mol): -1710.2387564691
Atomization energy at 298.15 K (kcal/mol): -1720.609597712
Atomization enthalpy at 298.15 K (kcal/mol): -1730.685509725
Atomization free energy at 298.15 K (kcal/mol): -1588.1060522901