Molecule SMILES: NC1=COC(=N)N=C1
Rotational constants A, B, C (GHz): 5.75098, 1.62237, 1.26843
Dipole moment mu (Debye): 5.3368
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1444
Electronic spatial extent r2 (Bohr^2): 889.6185
Zero-point vibrational energy (Hartree): 0.097233
Internal energy at 0 K (Hartree): -394.794273
Internal energy at 298.15 K (Hartree): -394.787421
Enthalpy at 298.15 K (Hartree): -394.786476
Free energy at 298.15 K (Hartree): -394.825588
Heat capacity at 298.15 K (cal/mol K): 25.446
Atomization energy at 0 K (kcal/mol): -1311.279201922
Atomization energy at 298.15 K (kcal/mol): -1318.533205962
Atomization enthalpy at 298.15 K (kcal/mol): -1325.64413795
Atomization free energy at 298.15 K (kcal/mol): -1223.304950158