Molecule SMILES: Cc1c2c(on1)CCO2
Rotational constants A, B, C (GHz): 3.17435, 1.57071, 1.07306
Dipole moment mu (Debye): 3.0629
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1085.3939
Zero-point vibrational energy (Hartree): 0.125424
Internal energy at 0 K (Hartree): -437.869804
Internal energy at 298.15 K (Hartree): -437.86215
Enthalpy at 298.15 K (Hartree): -437.861205
Free energy at 298.15 K (Hartree): -437.902409
Heat capacity at 298.15 K (cal/mol K): 28.091
Atomization energy at 0 K (kcal/mol): -1615.360023178
Atomization energy at 298.15 K (kcal/mol): -1624.77767825
Atomization enthalpy at 298.15 K (kcal/mol): -1633.666970744
Atomization free energy at 298.15 K (kcal/mol): -1506.057368013