Molecule SMILES: COc1cncc(n1)F
Rotational constants A, B, C (GHz): 2.8616, 1.40909, 0.94982
Dipole moment mu (Debye): 1.702
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1139.0954
Zero-point vibrational energy (Hartree): 0.101401
Internal energy at 0 K (Hartree): -478.020693
Internal energy at 298.15 K (Hartree): -478.013274
Enthalpy at 298.15 K (Hartree): -478.01233
Free energy at 298.15 K (Hartree): -478.052952
Heat capacity at 298.15 K (cal/mol K): 27.112
Atomization energy at 0 K (kcal/mol): -1464.8802274331
Atomization energy at 298.15 K (kcal/mol): -1472.6676141231
Atomization enthalpy at 298.15 K (kcal/mol): -1480.3715421161
Atomization free energy at 298.15 K (kcal/mol): -1368.5105327581