Molecule SMILES: CCOC1=NCCNC1
Rotational constants A, B, C (GHz): 4.23244, 0.8963, 0.76843
Dipole moment mu (Debye): 0.4956
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1536.3642
Zero-point vibrational energy (Hartree): 0.184372
Internal energy at 0 K (Hartree): -420.41968
Internal energy at 298.15 K (Hartree): -420.410568
Enthalpy at 298.15 K (Hartree): -420.409624
Free energy at 298.15 K (Hartree): -420.454011
Heat capacity at 298.15 K (cal/mol K): 33.78
Atomization energy at 0 K (kcal/mol): -1947.4559837391
Atomization energy at 298.15 K (kcal/mol): -1960.401494409
Atomization enthalpy at 298.15 K (kcal/mol): -1972.256394437
Atomization free energy at 298.15 K (kcal/mol): -1805.756921431