Molecule SMILES: CC12CN1CC2(C)C#N
Rotational constants A, B, C (GHz): 2.4067, 1.53752, 1.32738
Dipole moment mu (Debye): 4.0483
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1069.8941
Zero-point vibrational energy (Hartree): 0.158539
Internal energy at 0 K (Hartree): -382.048173
Internal energy at 298.15 K (Hartree): -382.039242
Enthalpy at 298.15 K (Hartree): -382.038297
Free energy at 298.15 K (Hartree): -382.081242
Heat capacity at 298.15 K (cal/mol K): 33.88
Atomization energy at 0 K (kcal/mol): -1851.3504703531
Atomization energy at 298.15 K (kcal/mol): -1862.6330821731
Atomization enthalpy at 298.15 K (kcal/mol): -1873.301362682
Atomization free energy at 298.15 K (kcal/mol): -1722.486477131