Molecule SMILES: Cc1[nH]c(=O)nc(n1)F
Rotational constants A, B, C (GHz): 2.00154, 1.92259, 0.98667
Dipole moment mu (Debye): 5.8717
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1087.6872
Zero-point vibrational energy (Hartree): 0.089791
Internal energy at 0 K (Hartree): -494.118829
Internal energy at 298.15 K (Hartree): -494.111316
Enthalpy at 298.15 K (Hartree): -494.110372
Free energy at 298.15 K (Hartree): -494.151691
Heat capacity at 298.15 K (cal/mol K): 26.796
Atomization energy at 0 K (kcal/mol): -1377.857279313
Atomization energy at 298.15 K (kcal/mol): -1384.696499904
Atomization enthalpy at 298.15 K (kcal/mol): -1391.807431892
Atomization free energy at 298.15 K (kcal/mol): -1288.243346532