Molecule SMILES: CC12CC1CN2CC#N
Rotational constants A, B, C (GHz): 3.46721, 1.06042, 0.94373
Dipole moment mu (Debye): 4.603
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1287.3393
Zero-point vibrational energy (Hartree): 0.158782
Internal energy at 0 K (Hartree): -382.039145
Internal energy at 298.15 K (Hartree): -382.030362
Enthalpy at 298.15 K (Hartree): -382.029418
Free energy at 298.15 K (Hartree): -382.072901
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -1845.6853191011
Atomization energy at 298.15 K (kcal/mol): -1857.0608022531
Atomization enthalpy at 298.15 K (kcal/mol): -1867.729710271
Atomization free energy at 298.15 K (kcal/mol): -1717.2524245621