Molecule SMILES: CC12CN(C1)C2CC#N
Rotational constants A, B, C (GHz): 2.95449, 1.20825, 1.01046
Dipole moment mu (Debye): 3.0506
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1217.7652
Zero-point vibrational energy (Hartree): 0.159822
Internal energy at 0 K (Hartree): -382.010627
Internal energy at 298.15 K (Hartree): -382.002156
Enthalpy at 298.15 K (Hartree): -382.001212
Free energy at 298.15 K (Hartree): -382.044269
Heat capacity at 298.15 K (cal/mol K): 32.005
Atomization energy at 0 K (kcal/mol): -1827.790017439
Atomization energy at 298.15 K (kcal/mol): -1839.3612833991
Atomization enthalpy at 298.15 K (kcal/mol): -1850.030191417
Atomization free energy at 298.15 K (kcal/mol): -1699.285586874