Molecule SMILES: c1c[nH]c2c1cco2
Rotational constants A, B, C (GHz): 5.33483, 2.22277, 1.56903
Dipole moment mu (Debye): 1.3674
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 743.9537
Zero-point vibrational energy (Hartree): 0.098838
Internal energy at 0 K (Hartree): -361.49514
Internal energy at 298.15 K (Hartree): -361.489405
Enthalpy at 298.15 K (Hartree): -361.48846
Free energy at 298.15 K (Hartree): -361.524647
Heat capacity at 298.15 K (cal/mol K): 22.95
Atomization energy at 0 K (kcal/mol): -1421.121514827
Atomization energy at 298.15 K (kcal/mol): -1429.077701438
Atomization enthalpy at 298.15 K (kcal/mol): -1436.188633426
Atomization free energy at 298.15 K (kcal/mol): -1332.628940629