Molecule SMILES: C1C2COC3=NCC1N23
Rotational constants A, B, C (GHz): 3.03318, 2.16229, 1.50661
Dipole moment mu (Debye): 4.0087
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 872.7407
Zero-point vibrational energy (Hartree): 0.140394
Internal energy at 0 K (Hartree): -417.989239
Internal energy at 298.15 K (Hartree): -417.983065
Enthalpy at 298.15 K (Hartree): -417.982121
Free energy at 298.15 K (Hartree): -418.019656
Heat capacity at 298.15 K (cal/mol K): 25.292
Atomization energy at 0 K (kcal/mol): -1678.035622098
Atomization energy at 298.15 K (kcal/mol): -1689.270543234
Atomization enthalpy at 298.15 K (kcal/mol): -1698.753459242
Atomization free energy at 298.15 K (kcal/mol): -1560.622413108