Molecule SMILES: CC12CN1CCC21CN1
Rotational constants A, B, C (GHz): 2.39676, 1.82133, 1.31286
Dipole moment mu (Debye): 1.5936
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1053.0081
Zero-point vibrational energy (Hartree): 0.184441
Internal energy at 0 K (Hartree): -383.232246
Internal energy at 298.15 K (Hartree): -383.224154
Enthalpy at 298.15 K (Hartree): -383.22321
Free energy at 298.15 K (Hartree): -383.264346
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1966.515314596
Atomization energy at 298.15 K (kcal/mol): -1980.1015119551
Atomization enthalpy at 298.15 K (kcal/mol): -1991.956411983
Atomization free energy at 298.15 K (kcal/mol): -1823.672303381