Molecule SMILES: CC12CN1C(C)(C2)C#N
Rotational constants A, B, C (GHz): 2.66659, 1.43002, 1.13725
Dipole moment mu (Debye): 4.8596
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1142.5723
Zero-point vibrational energy (Hartree): 0.158208
Internal energy at 0 K (Hartree): -382.048371
Internal energy at 298.15 K (Hartree): -382.039437
Enthalpy at 298.15 K (Hartree): -382.038493
Free energy at 298.15 K (Hartree): -382.081486
Heat capacity at 298.15 K (cal/mol K): 34.082
Atomization energy at 0 K (kcal/mol): -1851.474717135
Atomization energy at 298.15 K (kcal/mol): -1862.7554464281
Atomization enthalpy at 298.15 K (kcal/mol): -1873.424354446
Atomization free energy at 298.15 K (kcal/mol): -1722.639589327