Molecule SMILES: CC1CC2(CN12)C1CN1
Rotational constants A, B, C (GHz): 4.09052, 1.05259, 0.97108
Dipole moment mu (Debye): 2.238
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1302.8949
Zero-point vibrational energy (Hartree): 0.18345
Internal energy at 0 K (Hartree): -383.197622
Internal energy at 298.15 K (Hartree): -383.189003
Enthalpy at 298.15 K (Hartree): -383.188059
Free energy at 298.15 K (Hartree): -383.231192
Heat capacity at 298.15 K (cal/mol K): 33.284
Atomization energy at 0 K (kcal/mol): -1944.7884429801
Atomization energy at 298.15 K (kcal/mol): -1958.0439430961
Atomization enthalpy at 298.15 K (kcal/mol): -1969.898843124
Atomization free energy at 298.15 K (kcal/mol): -1802.8678699951