Molecule SMILES: Cc1cc(ncc1O)F
Rotational constants A, B, C (GHz): 3.10978, 1.32339, 0.93375
Dipole moment mu (Debye): 4.5433
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1157.6863
Zero-point vibrational energy (Hartree): 0.112355
Internal energy at 0 K (Hartree): -461.980961
Internal energy at 298.15 K (Hartree): -461.973104
Enthalpy at 298.15 K (Hartree): -461.972159
Free energy at 298.15 K (Hartree): -462.013237
Heat capacity at 298.15 K (cal/mol K): 29.669
Atomization energy at 0 K (kcal/mol): -1588.552211189
Atomization energy at 298.15 K (kcal/mol): -1596.95392919
Atomization enthalpy at 298.15 K (kcal/mol): -1605.250225679
Atomization free energy at 298.15 K (kcal/mol): -1485.8158102001