Molecule SMILES: CC12CC(C)(C#N)C1N2
Rotational constants A, B, C (GHz): 3.06424, 1.28109, 1.09282
Dipole moment mu (Debye): 4.1797
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1172.3511
Zero-point vibrational energy (Hartree): 0.158809
Internal energy at 0 K (Hartree): -382.057093
Internal energy at 298.15 K (Hartree): -382.048198
Enthalpy at 298.15 K (Hartree): -382.047254
Free energy at 298.15 K (Hartree): -382.090261
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1856.9478506331
Atomization energy at 298.15 K (kcal/mol): -1868.2530527771
Atomization enthalpy at 298.15 K (kcal/mol): -1878.921960795
Atomization free energy at 298.15 K (kcal/mol): -1728.1459808021