Molecule SMILES: Cc1c(cnc(n1)F)O
Rotational constants A, B, C (GHz): 3.12573, 1.39405, 0.96993
Dipole moment mu (Debye): 4.3083
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1109.5653
Zero-point vibrational energy (Hartree): 0.10057
Internal energy at 0 K (Hartree): -478.036417
Internal energy at 298.15 K (Hartree): -478.028674
Enthalpy at 298.15 K (Hartree): -478.02773
Free energy at 298.15 K (Hartree): -478.068785
Heat capacity at 298.15 K (cal/mol K): 28.605
Atomization energy at 0 K (kcal/mol): -1474.747178949
Atomization energy at 298.15 K (kcal/mol): -1482.3312527231
Atomization enthalpy at 298.15 K (kcal/mol): -1490.0351807161
Atomization free energy at 298.15 K (kcal/mol): -1378.445882755