Molecule SMILES: CC1(CC1C1CN1)C#N
Rotational constants A, B, C (GHz): 3.82954, 0.9749, 0.8996
Dipole moment mu (Debye): 3.4881
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1332.064
Zero-point vibrational energy (Hartree): 0.159542
Internal energy at 0 K (Hartree): -382.045947
Internal energy at 298.15 K (Hartree): -382.036918
Enthalpy at 298.15 K (Hartree): -382.035974
Free energy at 298.15 K (Hartree): -382.079879
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1849.9536353191
Atomization energy at 298.15 K (kcal/mol): -1861.1747512571
Atomization enthalpy at 298.15 K (kcal/mol): -1871.843659275
Atomization free energy at 298.15 K (kcal/mol): -1721.6311823641