Molecule SMILES: c1(c(nc(=O)[nH]n1)F)N
Rotational constants A, B, C (GHz): 3.2231, 1.46783, 1.00954
Dipole moment mu (Debye): 5.3897
Isotropic polarizability alpha (Bohr^3): 61.39
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 1042.1986
Zero-point vibrational energy (Hartree): 0.078609
Internal energy at 0 K (Hartree): -510.126806
Internal energy at 298.15 K (Hartree): -510.11957
Enthalpy at 298.15 K (Hartree): -510.118626
Free energy at 298.15 K (Hartree): -510.158623
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1234.258747262
Atomization energy at 298.15 K (kcal/mol): -1240.382607593
Atomization enthalpy at 298.15 K (kcal/mol): -1246.900543576
Atomization free energy at 298.15 K (kcal/mol): -1150.366441543