Molecule SMILES: Cn1cnc(=O)nc1F
Rotational constants A, B, C (GHz): 3.32714, 1.45372, 1.01819
Dipole moment mu (Debye): 7.9801
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1059.1929
Zero-point vibrational energy (Hartree): 0.089655
Internal energy at 0 K (Hartree): -494.084573
Internal energy at 298.15 K (Hartree): -494.077001
Enthalpy at 298.15 K (Hartree): -494.076057
Free energy at 298.15 K (Hartree): -494.117487
Heat capacity at 298.15 K (cal/mol K): 26.665
Atomization energy at 0 K (kcal/mol): -1356.361331009
Atomization energy at 298.15 K (kcal/mol): -1363.163528569
Atomization enthalpy at 298.15 K (kcal/mol): -1370.274460557
Atomization free energy at 298.15 K (kcal/mol): -1266.780028696