Molecule SMILES: c1c[nH]c2c1C(=O)OC2
Rotational constants A, B, C (GHz): 3.42797, 1.62408, 1.10969
Dipole moment mu (Debye): 6.7403
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1000.333
Zero-point vibrational energy (Hartree): 0.104476
Internal energy at 0 K (Hartree): -436.757304
Internal energy at 298.15 K (Hartree): -436.750768
Enthalpy at 298.15 K (Hartree): -436.749823
Free energy at 298.15 K (Hartree): -436.788259
Heat capacity at 298.15 K (cal/mol K): 25.441
Atomization energy at 0 K (kcal/mol): -1545.107880592
Atomization energy at 298.15 K (kcal/mol): -1553.449985238
Atomization enthalpy at 298.15 K (kcal/mol): -1561.153285722
Atomization free energy at 298.15 K (kcal/mol): -1448.140797349