Molecule SMILES: CC12C3C(CN13)C21CN1
Rotational constants A, B, C (GHz): 2.53746, 1.94336, 1.41139
Dipole moment mu (Debye): 1.7437
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 979.7755
Zero-point vibrational energy (Hartree): 0.16028
Internal energy at 0 K (Hartree): -381.976482
Internal energy at 298.15 K (Hartree): -381.968896
Enthalpy at 298.15 K (Hartree): -381.967952
Free energy at 298.15 K (Hartree): -382.008091
Heat capacity at 298.15 K (cal/mol K): 30.51
Atomization energy at 0 K (kcal/mol): -1806.363722634
Atomization energy at 298.15 K (kcal/mol): -1818.490334059
Atomization enthalpy at 298.15 K (kcal/mol): -1829.159242077
Atomization free energy at 298.15 K (kcal/mol): -1676.583566272