Molecule SMILES: CC1(CN1)C12CN1CC2
Rotational constants A, B, C (GHz): 2.96742, 1.42717, 1.17183
Dipole moment mu (Debye): 1.7972
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1136.7738
Zero-point vibrational energy (Hartree): 0.183474
Internal energy at 0 K (Hartree): -383.200724
Internal energy at 298.15 K (Hartree): -383.192284
Enthalpy at 298.15 K (Hartree): -383.19134
Free energy at 298.15 K (Hartree): -383.233635
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1946.734975898
Atomization energy at 298.15 K (kcal/mol): -1960.102800125
Atomization enthalpy at 298.15 K (kcal/mol): -1971.957700153
Atomization free energy at 298.15 K (kcal/mol): -1804.400874482