Molecule SMILES: c1c(cnc(n1)CO)F
Rotational constants A, B, C (GHz): 4.95485, 1.00885, 0.84255
Dipole moment mu (Debye): 2.6139
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1243.514
Zero-point vibrational energy (Hartree): 0.101268
Internal energy at 0 K (Hartree): -478.013354
Internal energy at 298.15 K (Hartree): -478.00582
Enthalpy at 298.15 K (Hartree): -478.004876
Free energy at 298.15 K (Hartree): -478.046134
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1460.274938882
Atomization energy at 298.15 K (kcal/mol): -1467.9901620371
Atomization enthalpy at 298.15 K (kcal/mol): -1475.6940900301
Atomization free energy at 298.15 K (kcal/mol): -1364.232176396