Molecule SMILES: OC1=C(F)C(=O)N=NO1
Rotational constants A, B, C (GHz): 2.02061, 0.99273, 0.71931
Dipole moment mu (Debye): 1.013
Isotropic polarizability alpha (Bohr^3): 51.26
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0877
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1413.9003
Zero-point vibrational energy (Hartree): 0.046918
Internal energy at 0 K (Hartree): -549.898227
Internal energy at 298.15 K (Hartree): -549.887514
Enthalpy at 298.15 K (Hartree): -549.88657
Free energy at 298.15 K (Hartree): -549.940209
Heat capacity at 298.15 K (cal/mol K): 31.09
Atomization energy at 0 K (kcal/mol): -1115.3652445411
Atomization energy at 298.15 K (kcal/mol): -1117.530150591
Atomization enthalpy at 298.15 K (kcal/mol): -1122.862094564
Atomization free energy at 298.15 K (kcal/mol): -1051.3266960731