Molecule SMILES: Cc1[nH]c(=O)cc(n1)F
Rotational constants A, B, C (GHz): 1.955, 1.84128, 0.95386
Dipole moment mu (Debye): 3.6311
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1130.5024
Zero-point vibrational energy (Hartree): 0.101357
Internal energy at 0 K (Hartree): -478.058686
Internal energy at 298.15 K (Hartree): -478.051062
Enthalpy at 298.15 K (Hartree): -478.050118
Free energy at 298.15 K (Hartree): -478.091328
Heat capacity at 298.15 K (cal/mol K): 27.999
Atomization energy at 0 K (kcal/mol): -1488.7211768701
Atomization energy at 298.15 K (kcal/mol): -1496.3799242151
Atomization enthalpy at 298.15 K (kcal/mol): -1504.083852208
Atomization free energy at 298.15 K (kcal/mol): -1392.591818142