Molecule SMILES: COc1cncnc1F
Rotational constants A, B, C (GHz): 2.63677, 1.6123, 1.00695
Dipole moment mu (Debye): 3.329
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1090.2589
Zero-point vibrational energy (Hartree): 0.101773
Internal energy at 0 K (Hartree): -478.01192
Internal energy at 298.15 K (Hartree): -478.004544
Enthalpy at 298.15 K (Hartree): -478.0036
Free energy at 298.15 K (Hartree): -478.04412
Heat capacity at 298.15 K (cal/mol K): 26.953
Atomization energy at 0 K (kcal/mol): -1459.375090976
Atomization energy at 298.15 K (kcal/mol): -1467.1894605531
Atomization enthalpy at 298.15 K (kcal/mol): -1474.8933885461
Atomization free energy at 298.15 K (kcal/mol): -1362.9683732701