Molecule SMILES: c1c(=O)ncoc1F
Rotational constants A, B, C (GHz): 4.26558, 1.87499, 1.30247
Dipole moment mu (Debye): 3.8483
Isotropic polarizability alpha (Bohr^3): 50.92
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 803.3503
Zero-point vibrational energy (Hartree): 0.060739
Internal energy at 0 K (Hartree): -458.603589
Internal energy at 298.15 K (Hartree): -458.597729
Enthalpy at 298.15 K (Hartree): -458.596784
Free energy at 298.15 K (Hartree): -458.63397
Heat capacity at 298.15 K (cal/mol K): 21.268
Atomization energy at 0 K (kcal/mol): -1119.6053228541
Atomization energy at 298.15 K (kcal/mol): -1124.8161575901
Atomization enthalpy at 298.15 K (kcal/mol): -1130.148101563
Atomization free energy at 298.15 K (kcal/mol): -1051.292810587