Molecule SMILES: N=C1N=COC(C=O)=N1
Rotational constants A, B, C (GHz): 4.0922, 1.24833, 0.95654
Dipole moment mu (Debye): 2.2512
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.1096
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1108.5269
Zero-point vibrational energy (Hartree): 0.078226
Internal energy at 0 K (Hartree): -468.828984
Internal energy at 298.15 K (Hartree): -468.821808
Enthalpy at 298.15 K (Hartree): -468.820863
Free energy at 298.15 K (Hartree): -468.86149
Heat capacity at 298.15 K (cal/mol K): 25.3
Atomization energy at 0 K (kcal/mol): -1292.879383024
Atomization energy at 298.15 K (kcal/mol): -1299.041521404
Atomization enthalpy at 298.15 K (kcal/mol): -1305.558829878
Atomization free energy at 298.15 K (kcal/mol): -1209.640314174