Molecule SMILES: [NH3+]C1CC1OCC([O-])=O
Rotational constants A, B, C (GHz): 3.20219, 1.10571, 0.91246
Dipole moment mu (Debye): 6.1016
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1274.3392
Zero-point vibrational energy (Hartree): 0.146842
Internal energy at 0 K (Hartree): -476.221303
Internal energy at 298.15 K (Hartree): -476.212406
Enthalpy at 298.15 K (Hartree): -476.211462
Free energy at 298.15 K (Hartree): -476.255483
Heat capacity at 298.15 K (cal/mol K): 32.908
Atomization energy at 0 K (kcal/mol): -1698.9103364921
Atomization energy at 298.15 K (kcal/mol): -1709.324475856
Atomization enthalpy at 298.15 K (kcal/mol): -1719.4003878691
Atomization free energy at 298.15 K (kcal/mol): -1576.9690225581