Molecule SMILES: OC1COC2C1NC2=N
Rotational constants A, B, C (GHz): 3.51873, 1.38113, 1.17692
Dipole moment mu (Debye): 4.0835
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1048.9101
Zero-point vibrational energy (Hartree): 0.137157
Internal energy at 0 K (Hartree): -455.127838
Internal energy at 298.15 K (Hartree): -455.119927
Enthalpy at 298.15 K (Hartree): -455.118983
Free energy at 298.15 K (Hartree): -455.160333
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1628.3318892261
Atomization energy at 298.15 K (kcal/mol): -1638.4761997201
Atomization enthalpy at 298.15 K (kcal/mol): -1647.959115728
Atomization free energy at 298.15 K (kcal/mol): -1511.966620266