Molecule SMILES: CC1=NNC(=N)C=C1F
Rotational constants A, B, C (GHz): 3.09402, 1.38659, 0.96318
Dipole moment mu (Debye): 2.3151
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1145.1613
Zero-point vibrational energy (Hartree): 0.112967
Internal energy at 0 K (Hartree): -458.110646
Internal energy at 298.15 K (Hartree): -458.102821
Enthalpy at 298.15 K (Hartree): -458.101877
Free energy at 298.15 K (Hartree): -458.142992
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1509.055606015
Atomization energy at 298.15 K (kcal/mol): -1517.476776795
Atomization enthalpy at 298.15 K (kcal/mol): -1525.773700793
Atomization free energy at 298.15 K (kcal/mol): -1406.00294049