Molecule SMILES: CC12OCC3C1N3C2=N
Rotational constants A, B, C (GHz): 2.35226, 2.07934, 1.6119
Dipole moment mu (Debye): 2.7242
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 910.441
Zero-point vibrational energy (Hartree): 0.136728
Internal energy at 0 K (Hartree): -417.968799
Internal energy at 298.15 K (Hartree): -417.961423
Enthalpy at 298.15 K (Hartree): -417.960479
Free energy at 298.15 K (Hartree): -418.000306
Heat capacity at 298.15 K (cal/mol K): 29.068
Atomization energy at 0 K (kcal/mol): -1665.2093381381
Atomization energy at 298.15 K (kcal/mol): -1675.6899934561
Atomization enthalpy at 298.15 K (kcal/mol): -1685.172909464
Atomization free energy at 298.15 K (kcal/mol): -1548.4801139581