Molecule SMILES: CC12C3CN1C3C21CN1
Rotational constants A, B, C (GHz): 3.10434, 1.61426, 1.34064
Dipole moment mu (Debye): 1.7867
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1016.5797
Zero-point vibrational energy (Hartree): 0.159699
Internal energy at 0 K (Hartree): -381.940538
Internal energy at 298.15 K (Hartree): -381.932922
Enthalpy at 298.15 K (Hartree): -381.931978
Free energy at 298.15 K (Hartree): -381.972196
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1783.808539138
Atomization energy at 298.15 K (kcal/mol): -1795.9163252931
Atomization enthalpy at 298.15 K (kcal/mol): -1806.585233311
Atomization free energy at 298.15 K (kcal/mol): -1654.059130717