Molecule SMILES: CN1C=CC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.24634, 1.42852, 0.99824
Dipole moment mu (Debye): 5.8623
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1112.2499
Zero-point vibrational energy (Hartree): 0.113644
Internal energy at 0 K (Hartree): -458.132002
Internal energy at 298.15 K (Hartree): -458.124014
Enthalpy at 298.15 K (Hartree): -458.12307
Free energy at 298.15 K (Hartree): -458.166301
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1522.456688219
Atomization energy at 298.15 K (kcal/mol): -1530.775575032
Atomization enthalpy at 298.15 K (kcal/mol): -1539.07249903
Atomization free energy at 298.15 K (kcal/mol): -1420.629547771