Molecule SMILES: CN1C2C3C4CN4C2C13
Rotational constants A, B, C (GHz): 4.73049, 1.38319, 1.31497
Dipole moment mu (Debye): 0.7321
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1020.8854
Zero-point vibrational energy (Hartree): 0.161395
Internal energy at 0 K (Hartree): -381.960396
Internal energy at 298.15 K (Hartree): -381.953625
Enthalpy at 298.15 K (Hartree): -381.95268
Free energy at 298.15 K (Hartree): -381.991128
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1796.26961286
Atomization energy at 298.15 K (kcal/mol): -1808.90764412
Atomization enthalpy at 298.15 K (kcal/mol): -1819.575924629
Atomization free energy at 298.15 K (kcal/mol): -1665.939131105