Molecule SMILES: Cc1c[nH]c2c1OCO2
Rotational constants A, B, C (GHz): 3.16901, 1.60114, 1.08282
Dipole moment mu (Debye): 1.7271
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.169
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1070.7899
Zero-point vibrational energy (Hartree): 0.125486
Internal energy at 0 K (Hartree): -437.885534
Internal energy at 298.15 K (Hartree): -437.877662
Enthalpy at 298.15 K (Hartree): -437.876718
Free energy at 298.15 K (Hartree): -437.917835
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1625.2307397481
Atomization energy at 298.15 K (kcal/mol): -1634.511597858
Atomization enthalpy at 298.15 K (kcal/mol): -1643.401517861
Atomization free energy at 298.15 K (kcal/mol): -1515.7373218471