Molecule SMILES: OC12CC(C1)(NC2)C#N
Rotational constants A, B, C (GHz): 3.88104, 1.22606, 1.09979
Dipole moment mu (Debye): 4.8731
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1098.6974
Zero-point vibrational energy (Hartree): 0.137612
Internal energy at 0 K (Hartree): -417.99207
Internal energy at 298.15 K (Hartree): -417.984408
Enthalpy at 298.15 K (Hartree): -417.983464
Free energy at 298.15 K (Hartree): -418.023852
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1679.8121000771
Atomization energy at 298.15 K (kcal/mol): -1690.113287821
Atomization enthalpy at 298.15 K (kcal/mol): -1699.596203829
Atomization free energy at 298.15 K (kcal/mol): -1563.255440872