Molecule SMILES: c1c(cncc1F)N
Rotational constants A, B, C (GHz): 3.85207, 1.81724, 1.23601
Dipole moment mu (Debye): 3.4371
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 885.1596
Zero-point vibrational energy (Hartree): 0.097218
Internal energy at 0 K (Hartree): -402.802117
Internal energy at 298.15 K (Hartree): -402.795701
Enthalpy at 298.15 K (Hartree): -402.794756
Free energy at 298.15 K (Hartree): -402.832486
Heat capacity at 298.15 K (cal/mol K): 25.01
Atomization energy at 0 K (kcal/mol): -1368.24572396
Atomization energy at 298.15 K (kcal/mol): -1375.773949433
Atomization enthalpy at 298.15 K (kcal/mol): -1382.884881421
Atomization free energy at 298.15 K (kcal/mol): -1280.073179352