Molecule SMILES: FC1=COC(=N)N=C1
Rotational constants A, B, C (GHz): 5.78569, 1.59929, 1.25295
Dipole moment mu (Debye): 2.9085
Isotropic polarizability alpha (Bohr^3): 57.73
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 847.2356
Zero-point vibrational energy (Hartree): 0.07244
Internal energy at 0 K (Hartree): -438.692145
Internal energy at 298.15 K (Hartree): -438.686006
Enthalpy at 298.15 K (Hartree): -438.685062
Free energy at 298.15 K (Hartree): -438.722977
Heat capacity at 298.15 K (cal/mol K): 22.584
Atomization energy at 0 K (kcal/mol): -1162.904071363
Atomization energy at 298.15 K (kcal/mol): -1168.828383832
Atomization enthalpy at 298.15 K (kcal/mol): -1174.753951319
Atomization free energy at 298.15 K (kcal/mol): -1088.137001522