Molecule SMILES: C1OC2C3CC4C3N4C12
Rotational constants A, B, C (GHz): 3.23551, 1.91864, 1.71454
Dipole moment mu (Debye): 0.9494
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 856.2692
Zero-point vibrational energy (Hartree): 0.151254
Internal energy at 0 K (Hartree): -401.880477
Internal energy at 298.15 K (Hartree): -401.874444
Enthalpy at 298.15 K (Hartree): -401.8735
Free energy at 298.15 K (Hartree): -401.910608
Heat capacity at 298.15 K (cal/mol K): 25.803
Atomization energy at 0 K (kcal/mol): -1758.3906595841
Atomization energy at 298.15 K (kcal/mol): -1770.603239742
Atomization enthalpy at 298.15 K (kcal/mol): -1780.679151755
Atomization free energy at 298.15 K (kcal/mol): -1634.4206090531