Molecule SMILES: [NH3+]CC1(COC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.05187, 1.65295, 1.10935
Dipole moment mu (Debye): 5.9475
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1118.4866
Zero-point vibrational energy (Hartree): 0.148446
Internal energy at 0 K (Hartree): -476.228332
Internal energy at 298.15 K (Hartree): -476.219639
Enthalpy at 298.15 K (Hartree): -476.218695
Free energy at 298.15 K (Hartree): -476.262265
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1703.3210972531
Atomization energy at 298.15 K (kcal/mol): -1713.863248453
Atomization enthalpy at 298.15 K (kcal/mol): -1723.9391604661
Atomization free energy at 298.15 K (kcal/mol): -1581.2247885961