Molecule SMILES: COc1c(nccn1)F
Rotational constants A, B, C (GHz): 2.64236, 1.655, 1.02419
Dipole moment mu (Debye): 2.4902
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1078.1631
Zero-point vibrational energy (Hartree): 0.101505
Internal energy at 0 K (Hartree): -478.017885
Internal energy at 298.15 K (Hartree): -478.010447
Enthalpy at 298.15 K (Hartree): -478.009502
Free energy at 298.15 K (Hartree): -478.050146
Heat capacity at 298.15 K (cal/mol K): 27.096
Atomization energy at 0 K (kcal/mol): -1463.118182161
Atomization energy at 298.15 K (kcal/mol): -1470.8936461801
Atomization enthalpy at 298.15 K (kcal/mol): -1478.596946664
Atomization free energy at 298.15 K (kcal/mol): -1366.749742504