Molecule SMILES: CC1=C(F)C(=N)N=CO1
Rotational constants A, B, C (GHz): 2.40112, 1.85907, 1.05468
Dipole moment mu (Debye): 4.0802
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1048.6995
Zero-point vibrational energy (Hartree): 0.100813
Internal energy at 0 K (Hartree): -477.998147
Internal energy at 298.15 K (Hartree): -477.990445
Enthalpy at 298.15 K (Hartree): -477.989501
Free energy at 298.15 K (Hartree): -478.030582
Heat capacity at 298.15 K (cal/mol K): 28.23
Atomization energy at 0 K (kcal/mol): -1450.7324095191
Atomization energy at 298.15 K (kcal/mol): -1458.3422111621
Atomization enthalpy at 298.15 K (kcal/mol): -1466.0461391551
Atomization free energy at 298.15 K (kcal/mol): -1354.473156428