Molecule SMILES: Cc1c(cc[nH]c1=O)F
Rotational constants A, B, C (GHz): 2.30312, 1.81839, 1.02248
Dipole moment mu (Debye): 3.5724
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1074.593
Zero-point vibrational energy (Hartree): 0.113127
Internal energy at 0 K (Hartree): -461.99353
Internal energy at 298.15 K (Hartree): -461.985721
Enthalpy at 298.15 K (Hartree): -461.984777
Free energy at 298.15 K (Hartree): -462.026055
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1596.4393718101
Atomization energy at 298.15 K (kcal/mol): -1604.8712102431
Atomization enthalpy at 298.15 K (kcal/mol): -1613.168134241
Atomization free energy at 298.15 K (kcal/mol): -1493.8592205621