Molecule SMILES: CN1C(=N)OCOC1=N
Rotational constants A, B, C (GHz): 2.37421, 1.96565, 1.12787
Dipole moment mu (Debye): 2.8195
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1032.8861
Zero-point vibrational energy (Hartree): 0.1263
Internal energy at 0 K (Hartree): -471.234848
Internal energy at 298.15 K (Hartree): -471.226813
Enthalpy at 298.15 K (Hartree): -471.225869
Free energy at 298.15 K (Hartree): -471.267873
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1546.877455972
Atomization energy at 298.15 K (kcal/mol): -1556.054775097
Atomization enthalpy at 298.15 K (kcal/mol): -1564.9446951
Atomization free energy at 298.15 K (kcal/mol): -1437.222140749