Molecule SMILES: Cc1c([nH]c(=O)[nH]1)OC
Rotational constants A, B, C (GHz): 2.53163, 1.35285, 0.92799
Dipole moment mu (Debye): 3.8932
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1243.2984
Zero-point vibrational energy (Hartree): 0.135288
Internal energy at 0 K (Hartree): -455.196215
Internal energy at 298.15 K (Hartree): -455.186753
Enthalpy at 298.15 K (Hartree): -455.185809
Free energy at 298.15 K (Hartree): -455.230761
Heat capacity at 298.15 K (cal/mol K): 33.5
Atomization energy at 0 K (kcal/mol): -1671.2390721191
Atomization energy at 298.15 K (kcal/mol): -1680.410116154
Atomization enthalpy at 298.15 K (kcal/mol): -1689.893032162
Atomization free energy at 298.15 K (kcal/mol): -1556.160824118