Molecule SMILES: NC1=CC(=N)OC=C1F
Rotational constants A, B, C (GHz): 3.17738, 1.37372, 0.95955
Dipole moment mu (Debye): 3.6915
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1116.5564
Zero-point vibrational energy (Hartree): 0.101159
Internal energy at 0 K (Hartree): -477.996795
Internal energy at 298.15 K (Hartree): -477.989165
Enthalpy at 298.15 K (Hartree): -477.98822
Free energy at 298.15 K (Hartree): -478.02877
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1449.8840173511
Atomization energy at 298.15 K (kcal/mol): -1457.538999642
Atomization enthalpy at 298.15 K (kcal/mol): -1465.242300126
Atomization free energy at 298.15 K (kcal/mol): -1353.33611012