Molecule SMILES: CC1CC2(C)C(C#N)N12
Rotational constants A, B, C (GHz): 2.20192, 1.65808, 1.16882
Dipole moment mu (Debye): 3.4779
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1123.8671
Zero-point vibrational energy (Hartree): 0.158678
Internal energy at 0 K (Hartree): -382.048614
Internal energy at 298.15 K (Hartree): -382.039676
Enthalpy at 298.15 K (Hartree): -382.038731
Free energy at 298.15 K (Hartree): -382.081781
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1851.627201822
Atomization energy at 298.15 K (kcal/mol): -1862.9054210791
Atomization enthalpy at 298.15 K (kcal/mol): -1873.573701588
Atomization free energy at 298.15 K (kcal/mol): -1722.8247044821