Molecule SMILES: c1cnc(=O)oc1F
Rotational constants A, B, C (GHz): 3.9535, 2.00884, 1.33202
Dipole moment mu (Debye): 4.5784
Isotropic polarizability alpha (Bohr^3): 52.82
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 792.1027
Zero-point vibrational energy (Hartree): 0.05994
Internal energy at 0 K (Hartree): -458.615665
Internal energy at 298.15 K (Hartree): -458.609576
Enthalpy at 298.15 K (Hartree): -458.608632
Free energy at 298.15 K (Hartree): -458.646267
Heat capacity at 298.15 K (cal/mol K): 21.896
Atomization energy at 0 K (kcal/mol): -1127.183121538
Atomization energy at 298.15 K (kcal/mol): -1132.2502567131
Atomization enthalpy at 298.15 K (kcal/mol): -1137.582828195
Atomization free energy at 298.15 K (kcal/mol): -1059.00928876