Molecule SMILES: CC1C2CC3(CN3)CN12
Rotational constants A, B, C (GHz): 2.95028, 1.42137, 1.30392
Dipole moment mu (Debye): 2.159
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1088.3853
Zero-point vibrational energy (Hartree): 0.184406
Internal energy at 0 K (Hartree): -383.225468
Internal energy at 298.15 K (Hartree): -383.217251
Enthalpy at 298.15 K (Hartree): -383.216306
Free energy at 298.15 K (Hartree): -383.25803
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -1962.262058594
Atomization energy at 298.15 K (kcal/mol): -1975.7698173281
Atomization enthalpy at 298.15 K (kcal/mol): -1987.624089847
Atomization free energy at 298.15 K (kcal/mol): -1819.7089565371