Molecule SMILES: Cc1c[nH]c(=O)c(n1)F
Rotational constants A, B, C (GHz): 3.04894, 1.42182, 0.97549
Dipole moment mu (Debye): 5.0304
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1122.7207
Zero-point vibrational energy (Hartree): 0.101242
Internal energy at 0 K (Hartree): -478.037829
Internal energy at 298.15 K (Hartree): -478.030238
Enthalpy at 298.15 K (Hartree): -478.029294
Free energy at 298.15 K (Hartree): -478.070048
Heat capacity at 298.15 K (cal/mol K): 28.296
Atomization energy at 0 K (kcal/mol): -1475.6332216571
Atomization energy at 298.15 K (kcal/mol): -1483.312676799
Atomization enthalpy at 298.15 K (kcal/mol): -1491.016604792
Atomization free energy at 298.15 K (kcal/mol): -1379.238426622