Molecule SMILES: CC1=C(F)N=NOC1=O
Rotational constants A, B, C (GHz): 2.36568, 1.88496, 1.05586
Dipole moment mu (Debye): 3.1233
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.2899
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1005.7573
Zero-point vibrational energy (Hartree): 0.074701
Internal energy at 0 K (Hartree): -513.891718
Internal energy at 298.15 K (Hartree): -513.88406
Enthalpy at 298.15 K (Hartree): -513.883116
Free energy at 298.15 K (Hartree): -513.924327
Heat capacity at 298.15 K (cal/mol K): 27.218
Atomization energy at 0 K (kcal/mol): -1247.614021309
Atomization energy at 298.15 K (kcal/mol): -1253.473700351
Atomization enthalpy at 298.15 K (kcal/mol): -1259.991636334
Atomization free energy at 298.15 K (kcal/mol): -1164.578892884