Molecule SMILES: c1[nH]c(=O)nc(n1)F
Rotational constants A, B, C (GHz): 4.14905, 2.00795, 1.35311
Dipole moment mu (Debye): 4.9839
Isotropic polarizability alpha (Bohr^3): 50.42
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 779.5238
Zero-point vibrational energy (Hartree): 0.062567
Internal energy at 0 K (Hartree): -454.816162
Internal energy at 298.15 K (Hartree): -454.810464
Enthalpy at 298.15 K (Hartree): -454.80952
Free energy at 298.15 K (Hartree): -454.846346
Heat capacity at 298.15 K (cal/mol K): 20.679
Atomization energy at 0 K (kcal/mol): -1092.121683672
Atomization energy at 298.15 K (kcal/mol): -1097.433547357
Atomization enthalpy at 298.15 K (kcal/mol): -1102.766118839
Atomization free energy at 298.15 K (kcal/mol): -1023.325361966