Molecule SMILES: C1OC2C3C4C5C3C12N45
Rotational constants A, B, C (GHz): 4.11996, 1.88676, 1.68808
Dipole moment mu (Debye): 1.3127
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 813.4459
Zero-point vibrational energy (Hartree): 0.126307
Internal energy at 0 K (Hartree): -400.594866
Internal energy at 298.15 K (Hartree): -400.589244
Enthalpy at 298.15 K (Hartree): -400.588299
Free energy at 298.15 K (Hartree): -400.624486
Heat capacity at 298.15 K (cal/mol K): 24.356
Atomization energy at 0 K (kcal/mol): -1579.5098064991
Atomization energy at 298.15 K (kcal/mol): -1590.2031873681
Atomization enthalpy at 298.15 K (kcal/mol): -1599.092479862
Atomization free energy at 298.15 K (kcal/mol): -1468.590060641