Molecule SMILES: NC1=COC(=N)O1
Rotational constants A, B, C (GHz): 7.09891, 2.27719, 1.74028
Dipole moment mu (Debye): 3.0803
Isotropic polarizability alpha (Bohr^3): 49.51
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 662.8337
Zero-point vibrational energy (Hartree): 0.079235
Internal energy at 0 K (Hartree): -376.582598
Internal energy at 298.15 K (Hartree): -376.576571
Enthalpy at 298.15 K (Hartree): -376.575627
Free energy at 298.15 K (Hartree): -376.612425
Heat capacity at 298.15 K (cal/mol K): 22.003
Atomization energy at 0 K (kcal/mol): -1094.5702237901
Atomization energy at 298.15 K (kcal/mol): -1100.564189758
Atomization enthalpy at 298.15 K (kcal/mol): -1106.490384754
Atomization free energy at 298.15 K (kcal/mol): -1021.526921172