Molecule SMILES: N=C1CC2=C(O1)C=NO2
Rotational constants A, B, C (GHz): 5.0771, 1.32306, 1.05645
Dipole moment mu (Debye): 1.2365
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1029.9505
Zero-point vibrational energy (Hartree): 0.091123
Internal energy at 0 K (Hartree): -452.729251
Internal energy at 298.15 K (Hartree): -452.72287
Enthalpy at 298.15 K (Hartree): -452.721925
Free energy at 298.15 K (Hartree): -452.760223
Heat capacity at 298.15 K (cal/mol K): 24.58
Atomization energy at 0 K (kcal/mol): -1378.900199271
Atomization energy at 298.15 K (kcal/mol): -1386.450387559
Atomization enthalpy at 298.15 K (kcal/mol): -1393.560692038
Atomization free energy at 298.15 K (kcal/mol): -1288.321157648