Molecule SMILES: Cc1c(=O)cnoc1F
Rotational constants A, B, C (GHz): 2.30918, 1.87333, 1.04088
Dipole moment mu (Debye): 1.3484
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1032.8195
Zero-point vibrational energy (Hartree): 0.08746
Internal energy at 0 K (Hartree): -497.84709
Internal energy at 298.15 K (Hartree): -497.839363
Enthalpy at 298.15 K (Hartree): -497.838419
Free energy at 298.15 K (Hartree): -497.879821
Heat capacity at 298.15 K (cal/mol K): 27.665
Atomization energy at 0 K (kcal/mol): -1368.213721001
Atomization energy at 298.15 K (kcal/mol): -1374.919282175
Atomization enthalpy at 298.15 K (kcal/mol): -1382.030214163
Atomization free energy at 298.15 K (kcal/mol): -1278.877774707