Molecule SMILES: CC12C3C4N=C(C=C14)N23
Rotational constants A, B, C (GHz): 3.70512, 1.39074, 1.07965
Dipole moment mu (Debye): 3.4981
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.1124
HOMO-LUMO gap (Hartree): 0.1101
Electronic spatial extent r2 (Bohr^2): 1062.7157
Zero-point vibrational energy (Hartree): 0.108719
Internal energy at 0 K (Hartree): -379.539084
Internal energy at 298.15 K (Hartree): -379.530886
Enthalpy at 298.15 K (Hartree): -379.529941
Free energy at 298.15 K (Hartree): -379.571964
Heat capacity at 298.15 K (cal/mol K): 30.537
Atomization energy at 0 K (kcal/mol): -1532.57778088
Atomization energy at 298.15 K (kcal/mol): -1540.7661458211
Atomization enthalpy at 298.15 K (kcal/mol): -1549.06244231
Atomization free energy at 298.15 K (kcal/mol): -1430.337112001