Molecule SMILES: CC1=COC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.14245, 1.4337, 0.99056
Dipole moment mu (Debye): 4.2025
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1107.1607
Zero-point vibrational energy (Hartree): 0.100713
Internal energy at 0 K (Hartree): -478.010607
Internal energy at 298.15 K (Hartree): -478.002925
Enthalpy at 298.15 K (Hartree): -478.001981
Free energy at 298.15 K (Hartree): -478.043219
Heat capacity at 298.15 K (cal/mol K): 28.175
Atomization energy at 0 K (kcal/mol): -1458.551171659
Atomization energy at 298.15 K (kcal/mol): -1466.1735234821
Atomization enthalpy at 298.15 K (kcal/mol): -1473.8774514751
Atomization free energy at 298.15 K (kcal/mol): -1362.4029876611