Molecule SMILES: C1N=CN2C3C4OC13C24
Rotational constants A, B, C (GHz): 3.66374, 2.08393, 1.58271
Dipole moment mu (Debye): 0.5721
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 808.5123
Zero-point vibrational energy (Hartree): 0.114291
Internal energy at 0 K (Hartree): -416.674624
Internal energy at 298.15 K (Hartree): -416.668889
Enthalpy at 298.15 K (Hartree): -416.667944
Free energy at 298.15 K (Hartree): -416.704368
Heat capacity at 298.15 K (cal/mol K): 24.379
Atomization energy at 0 K (kcal/mol): -1480.954497977
Atomization energy at 298.15 K (kcal/mol): -1490.687790076
Atomization enthalpy at 298.15 K (kcal/mol): -1498.984086565
Atomization free energy at 298.15 K (kcal/mol): -1376.489937202