Molecule SMILES: Cc1c[nH]c2c1cco2
Rotational constants A, B, C (GHz): 3.35387, 1.60042, 1.09074
Dipole moment mu (Debye): 1.229
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1061.3942
Zero-point vibrational energy (Hartree): 0.126306
Internal energy at 0 K (Hartree): -400.789284
Internal energy at 298.15 K (Hartree): -400.781758
Enthalpy at 298.15 K (Hartree): -400.780814
Free energy at 298.15 K (Hartree): -400.821051
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1701.508851261
Atomization energy at 298.15 K (kcal/mol): -1711.0074549941
Atomization enthalpy at 298.15 K (kcal/mol): -1719.897374997
Atomization free energy at 298.15 K (kcal/mol): -1591.936367226