Molecule SMILES: c1nc2c(o1)COC=N2
Rotational constants A, B, C (GHz): 3.88078, 1.68837, 1.18525
Dipole moment mu (Debye): 3.2797
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 933.877
Zero-point vibrational energy (Hartree): 0.092615
Internal energy at 0 K (Hartree): -452.774039
Internal energy at 298.15 K (Hartree): -452.767761
Enthalpy at 298.15 K (Hartree): -452.766817
Free energy at 298.15 K (Hartree): -452.805259
Heat capacity at 298.15 K (cal/mol K): 23.343
Atomization energy at 0 K (kcal/mol): -1407.0050723631
Atomization energy at 298.15 K (kcal/mol): -1414.619894078
Atomization enthalpy at 298.15 K (kcal/mol): -1421.730826066
Atomization free energy at 298.15 K (kcal/mol): -1316.581652972