Molecule SMILES: C1N2C3C4C5C2C13CN45
Rotational constants A, B, C (GHz): 3.67118, 2.14314, 1.89501
Dipole moment mu (Debye): 1.248
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 780.3553
Zero-point vibrational energy (Hartree): 0.140458
Internal energy at 0 K (Hartree): -380.753918
Internal energy at 298.15 K (Hartree): -380.748619
Enthalpy at 298.15 K (Hartree): -380.747675
Free energy at 298.15 K (Hartree): -380.783148
Heat capacity at 298.15 K (cal/mol K): 23.972
Atomization energy at 0 K (kcal/mol): -1667.045429472
Atomization energy at 298.15 K (kcal/mol): -1678.8300484921
Atomization enthalpy at 298.15 K (kcal/mol): -1688.3129645
Atomization free energy at 298.15 K (kcal/mol): -1549.143390971