Molecule SMILES: c1c(ncoc1=O)F
Rotational constants A, B, C (GHz): 4.23243, 1.88487, 1.3041
Dipole moment mu (Debye): 1.7071
Isotropic polarizability alpha (Bohr^3): 51.68
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 802.0569
Zero-point vibrational energy (Hartree): 0.06081
Internal energy at 0 K (Hartree): -458.622291
Internal energy at 298.15 K (Hartree): -458.616467
Enthalpy at 298.15 K (Hartree): -458.615522
Free energy at 298.15 K (Hartree): -458.65254
Heat capacity at 298.15 K (cal/mol K): 21.28
Atomization energy at 0 K (kcal/mol): -1131.3409961721
Atomization energy at 298.15 K (kcal/mol): -1136.574421232
Atomization enthalpy at 298.15 K (kcal/mol): -1141.906365205
Atomization free energy at 298.15 K (kcal/mol): -1062.945652717