Molecule SMILES: C1C2C3C4C5C(C1N45)N23
Rotational constants A, B, C (GHz): 3.09529, 2.4435, 2.08108
Dipole moment mu (Debye): 0.4229
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 753.909
Zero-point vibrational energy (Hartree): 0.141135
Internal energy at 0 K (Hartree): -380.816446
Internal energy at 298.15 K (Hartree): -380.811234
Enthalpy at 298.15 K (Hartree): -380.81029
Free energy at 298.15 K (Hartree): -380.845633
Heat capacity at 298.15 K (cal/mol K): 23.5
Atomization energy at 0 K (kcal/mol): -1706.282312224
Atomization energy at 298.15 K (kcal/mol): -1718.1215245271
Atomization enthalpy at 298.15 K (kcal/mol): -1727.604440535
Atomization free energy at 298.15 K (kcal/mol): -1588.3532908361