Molecule SMILES: CC1CN2C3C2C2C3N12
Rotational constants A, B, C (GHz): 3.18623, 1.81272, 1.4573
Dipole moment mu (Debye): 0.2191
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 950.0148
Zero-point vibrational energy (Hartree): 0.16126
Internal energy at 0 K (Hartree): -381.979729
Internal energy at 298.15 K (Hartree): -381.97273
Enthalpy at 298.15 K (Hartree): -381.971786
Free energy at 298.15 K (Hartree): -382.011147
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1808.4012443571
Atomization energy at 298.15 K (kcal/mol): -1820.8962035651
Atomization enthalpy at 298.15 K (kcal/mol): -1831.565111583
Atomization free energy at 298.15 K (kcal/mol): -1678.501233776