Molecule SMILES: C1C2C3CN2CCN13
Rotational constants A, B, C (GHz): 3.12783, 2.96372, 2.41377
Dipole moment mu (Debye): 0.0571
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 693.5703
Zero-point vibrational energy (Hartree): 0.158328
Internal energy at 0 K (Hartree): -343.910642
Internal energy at 298.15 K (Hartree): -343.905108
Enthalpy at 298.15 K (Hartree): -343.904164
Free energy at 298.15 K (Hartree): -343.939763
Heat capacity at 298.15 K (cal/mol K): 24.127
Atomization energy at 0 K (kcal/mol): -1668.896581022
Atomization energy at 298.15 K (kcal/mol): -1681.421660662
Atomization enthalpy at 298.15 K (kcal/mol): -1691.498200184
Atomization free energy at 298.15 K (kcal/mol): -1546.6823006731