Molecule SMILES: C1C23OC=NC12C1NC31
Rotational constants A, B, C (GHz): 3.85137, 1.75618, 1.68814
Dipole moment mu (Debye): 1.7563
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 827.0945
Zero-point vibrational energy (Hartree): 0.11425
Internal energy at 0 K (Hartree): -416.698735
Internal energy at 298.15 K (Hartree): -416.692635
Enthalpy at 298.15 K (Hartree): -416.691691
Free energy at 298.15 K (Hartree): -416.72872
Heat capacity at 298.15 K (cal/mol K): 25.728
Atomization energy at 0 K (kcal/mol): -1496.084367476
Atomization energy at 298.15 K (kcal/mol): -1505.58861879
Atomization enthalpy at 298.15 K (kcal/mol): -1513.885542788
Atomization free energy at 298.15 K (kcal/mol): -1391.77103637