Molecule SMILES: CN=C1C=CNN=C1F
Rotational constants A, B, C (GHz): 3.11292, 1.47592, 1.00749
Dipole moment mu (Debye): 3.7966
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1107.8951
Zero-point vibrational energy (Hartree): 0.11279
Internal energy at 0 K (Hartree): -458.090664
Internal energy at 298.15 K (Hartree): -458.082632
Enthalpy at 298.15 K (Hartree): -458.081688
Free energy at 298.15 K (Hartree): -458.123628
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1496.516721177
Atomization energy at 298.15 K (kcal/mol): -1504.807997594
Atomization enthalpy at 298.15 K (kcal/mol): -1513.104921592
Atomization free energy at 298.15 K (kcal/mol): -1393.851856214