Molecule SMILES: c1c(cnc(n1)F)O
Rotational constants A, B, C (GHz): 6.0671, 1.55896, 1.24027
Dipole moment mu (Debye): 3.9423
Isotropic polarizability alpha (Bohr^3): 54.93
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 851.1319
Zero-point vibrational energy (Hartree): 0.073255
Internal energy at 0 K (Hartree): -438.737735
Internal energy at 298.15 K (Hartree): -438.731754
Enthalpy at 298.15 K (Hartree): -438.73081
Free energy at 298.15 K (Hartree): -438.767897
Heat capacity at 298.15 K (cal/mol K): 22.438
Atomization energy at 0 K (kcal/mol): -1191.512206673
Atomization energy at 298.15 K (kcal/mol): -1197.535665564
Atomization enthalpy at 298.15 K (kcal/mol): -1203.461233051
Atomization free energy at 298.15 K (kcal/mol): -1116.324705802