Molecule SMILES: Cn1c(=O)ccnc1F
Rotational constants A, B, C (GHz): 2.41517, 1.94117, 1.08355
Dipole moment mu (Debye): 0.9976
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1010.949
Zero-point vibrational energy (Hartree): 0.101871
Internal energy at 0 K (Hartree): -478.04529
Internal energy at 298.15 K (Hartree): -478.037807
Enthalpy at 298.15 K (Hartree): -478.036863
Free energy at 298.15 K (Hartree): -478.077639
Heat capacity at 298.15 K (cal/mol K): 27.34
Atomization energy at 0 K (kcal/mol): -1480.3150663061
Atomization energy at 298.15 K (kcal/mol): -1488.06229242
Atomization enthalpy at 298.15 K (kcal/mol): -1495.766220413
Atomization free energy at 298.15 K (kcal/mol): -1384.001847441