Molecule SMILES: C1C2C3C4CN2CC4N13
Rotational constants A, B, C (GHz): 2.96634, 2.2291, 2.15223
Dipole moment mu (Debye): 0.9112
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 792.765
Zero-point vibrational energy (Hartree): 0.165437
Internal energy at 0 K (Hartree): -382.011718
Internal energy at 298.15 K (Hartree): -382.006367
Enthalpy at 298.15 K (Hartree): -382.005423
Free energy at 298.15 K (Hartree): -382.040989
Heat capacity at 298.15 K (cal/mol K): 24.75
Atomization energy at 0 K (kcal/mol): -1828.474629758
Atomization energy at 298.15 K (kcal/mol): -1842.0037237981
Atomization enthalpy at 298.15 K (kcal/mol): -1852.672631816
Atomization free energy at 298.15 K (kcal/mol): -1697.2273573541