Molecule SMILES: CC12C3C4N=C(OC14)N23
Rotational constants A, B, C (GHz): 3.7641, 1.96979, 1.70634
Dipole moment mu (Debye): 4.3329
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 810.6415
Zero-point vibrational energy (Hartree): 0.110773
Internal energy at 0 K (Hartree): -416.632426
Internal energy at 298.15 K (Hartree): -416.625846
Enthalpy at 298.15 K (Hartree): -416.624902
Free energy at 298.15 K (Hartree): -416.662827
Heat capacity at 298.15 K (cal/mol K): 27.112
Atomization energy at 0 K (kcal/mol): -1454.474873195
Atomization energy at 298.15 K (kcal/mol): -1463.6779201891
Atomization enthalpy at 298.15 K (kcal/mol): -1471.9748441871
Atomization free energy at 298.15 K (kcal/mol): -1350.422585833