Molecule SMILES: NC1=COC(=N)C=C1F
Rotational constants A, B, C (GHz): 3.158, 1.37965, 0.96131
Dipole moment mu (Debye): 4.1701
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 1119.7319
Zero-point vibrational energy (Hartree): 0.101064
Internal energy at 0 K (Hartree): -477.992553
Internal energy at 298.15 K (Hartree): -477.984843
Enthalpy at 298.15 K (Hartree): -477.983899
Free energy at 298.15 K (Hartree): -478.024725
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1447.222124173
Atomization energy at 298.15 K (kcal/mol): -1454.8269057441
Atomization enthalpy at 298.15 K (kcal/mol): -1462.530833737
Atomization free energy at 298.15 K (kcal/mol): -1350.797836215