Molecule SMILES: Cc1c(c(ncn1)F)O
Rotational constants A, B, C (GHz): 2.46781, 1.8096, 1.05078
Dipole moment mu (Debye): 1.9606
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1044.0039
Zero-point vibrational energy (Hartree): 0.100954
Internal energy at 0 K (Hartree): -478.036627
Internal energy at 298.15 K (Hartree): -478.028924
Enthalpy at 298.15 K (Hartree): -478.02798
Free energy at 298.15 K (Hartree): -478.069077
Heat capacity at 298.15 K (cal/mol K): 28.378
Atomization energy at 0 K (kcal/mol): -1474.8789558391
Atomization energy at 298.15 K (kcal/mol): -1482.488129973
Atomization enthalpy at 298.15 K (kcal/mol): -1490.192057966
Atomization free energy at 298.15 K (kcal/mol): -1378.6291153831