Molecule SMILES: Cc1c(cncc1F)O
Rotational constants A, B, C (GHz): 2.29465, 1.80328, 1.01618
Dipole moment mu (Debye): 3.3506
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1078.9136
Zero-point vibrational energy (Hartree): 0.112445
Internal energy at 0 K (Hartree): -461.973519
Internal energy at 298.15 K (Hartree): -461.965636
Enthalpy at 298.15 K (Hartree): -461.964691
Free energy at 298.15 K (Hartree): -462.005857
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1583.882289211
Atomization energy at 298.15 K (kcal/mol): -1592.2676919781
Atomization enthalpy at 298.15 K (kcal/mol): -1600.5639884671
Atomization free energy at 298.15 K (kcal/mol): -1481.18479378