Molecule SMILES: c1nc(=O)c(no1)F
Rotational constants A, B, C (GHz): 3.42094, 2.4953, 1.44285
Dipole moment mu (Debye): 2.9309
Isotropic polarizability alpha (Bohr^3): 47.71
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 730.601
Zero-point vibrational energy (Hartree): 0.048327
Internal energy at 0 K (Hartree): -474.603125
Internal energy at 298.15 K (Hartree): -474.59732
Enthalpy at 298.15 K (Hartree): -474.596376
Free energy at 298.15 K (Hartree): -474.633506
Heat capacity at 298.15 K (cal/mol K): 20.648
Atomization energy at 0 K (kcal/mol): -970.709987334
Atomization energy at 298.15 K (kcal/mol): -975.066154812
Atomization enthalpy at 298.15 K (kcal/mol): -979.805730289
Atomization free energy at 298.15 K (kcal/mol): -908.774849034