Molecule SMILES: c1c(cnc(c1F)F)O
Rotational constants A, B, C (GHz): 3.14156, 1.3446, 0.94159
Dipole moment mu (Debye): 3.851
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1087.9841
Zero-point vibrational energy (Hartree): 0.076844
Internal energy at 0 K (Hartree): -521.925487
Internal energy at 298.15 K (Hartree): -521.918501
Enthalpy at 298.15 K (Hartree): -521.917557
Free energy at 298.15 K (Hartree): -521.956983
Heat capacity at 298.15 K (cal/mol K): 26.53
Atomization energy at 0 K (kcal/mol): -1320.848714172
Atomization energy at 298.15 K (kcal/mol): -1327.130706771
Atomization enthalpy at 298.15 K (kcal/mol): -1333.648642754
Atomization free energy at 298.15 K (kcal/mol): -1237.5104989001