Molecule SMILES: C1NC1C1C2C3CC3N12
Rotational constants A, B, C (GHz): 3.60305, 1.34472, 1.17967
Dipole moment mu (Debye): 2.7126
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1095.2568
Zero-point vibrational energy (Hartree): 0.16057
Internal energy at 0 K (Hartree): -381.930419
Internal energy at 298.15 K (Hartree): -381.922889
Enthalpy at 298.15 K (Hartree): -381.921945
Free energy at 298.15 K (Hartree): -381.962835
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1777.458775567
Atomization energy at 298.15 K (kcal/mol): -1789.6205274961
Atomization enthalpy at 298.15 K (kcal/mol): -1800.289435514
Atomization free energy at 298.15 K (kcal/mol): -1648.185018968