Molecule SMILES: COc1ccnc(n1)F
Rotational constants A, B, C (GHz): 2.95426, 1.40545, 0.95811
Dipole moment mu (Debye): 3.0376
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1131.5289
Zero-point vibrational energy (Hartree): 0.101967
Internal energy at 0 K (Hartree): -478.036204
Internal energy at 298.15 K (Hartree): -478.028847
Enthalpy at 298.15 K (Hartree): -478.027903
Free energy at 298.15 K (Hartree): -478.068414
Heat capacity at 298.15 K (cal/mol K): 26.811
Atomization energy at 0 K (kcal/mol): -1474.6135195321
Atomization energy at 298.15 K (kcal/mol): -1482.43981178
Atomization enthalpy at 298.15 K (kcal/mol): -1490.143739773
Atomization free energy at 298.15 K (kcal/mol): -1378.213076916