Molecule SMILES: COC1(CC1[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.1911, 1.60079, 1.0927
Dipole moment mu (Debye): 13.0579
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.1819
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1128.4425
Zero-point vibrational energy (Hartree): 0.146311
Internal energy at 0 K (Hartree): -476.159935
Internal energy at 298.15 K (Hartree): -476.150761
Enthalpy at 298.15 K (Hartree): -476.149817
Free energy at 298.15 K (Hartree): -476.19389
Heat capacity at 298.15 K (cal/mol K): 33.809
Atomization energy at 0 K (kcal/mol): -1660.4013641801
Atomization energy at 298.15 K (kcal/mol): -1670.6416835511
Atomization enthalpy at 298.15 K (kcal/mol): -1680.717595564
Atomization free energy at 298.15 K (kcal/mol): -1538.3188607211