Molecule SMILES: FC1=NC(=N)OC(=O)O1
Rotational constants A, B, C (GHz): 2.1479, 1.9918, 1.03345
Dipole moment mu (Debye): 0.4573
Isotropic polarizability alpha (Bohr^3): 52.9
HOMO energy (Hartree): -0.3064
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 992.5059
Zero-point vibrational energy (Hartree): 0.053495
Internal energy at 0 K (Hartree): -549.900884
Internal energy at 298.15 K (Hartree): -549.89415
Enthalpy at 298.15 K (Hartree): -549.893206
Free energy at 298.15 K (Hartree): -549.932917
Heat capacity at 298.15 K (cal/mol K): 23.908
Atomization energy at 0 K (kcal/mol): -1117.0325359541
Atomization energy at 298.15 K (kcal/mol): -1121.694300315
Atomization enthalpy at 298.15 K (kcal/mol): -1127.026244288
Atomization free energy at 298.15 K (kcal/mol): -1046.750900445