Molecule SMILES: C1C2C3C4C5C1C2C5N34
Rotational constants A, B, C (GHz): 3.19549, 2.30586, 2.05052
Dipole moment mu (Debye): 1.7923
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 776.4655
Zero-point vibrational energy (Hartree): 0.152382
Internal energy at 0 K (Hartree): -364.743589
Internal energy at 298.15 K (Hartree): -364.73832
Enthalpy at 298.15 K (Hartree): -364.737376
Free energy at 298.15 K (Hartree): -364.772787
Heat capacity at 298.15 K (cal/mol K): 24.212
Atomization energy at 0 K (kcal/mol): -1809.168060355
Atomization energy at 298.15 K (kcal/mol): -1821.8606848981
Atomization enthalpy at 298.15 K (kcal/mol): -1831.936596911
Atomization free energy at 298.15 K (kcal/mol): -1684.8685675991