Molecule SMILES: CC1C2C3OC3(C#N)C12
Rotational constants A, B, C (GHz): 2.57406, 1.66811, 1.21101
Dipole moment mu (Debye): 4.5952
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1027.0615
Zero-point vibrational energy (Hartree): 0.124004
Internal energy at 0 K (Hartree): -400.700731
Internal energy at 298.15 K (Hartree): -400.693056
Enthalpy at 298.15 K (Hartree): -400.692112
Free energy at 298.15 K (Hartree): -400.732875
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1645.9410467841
Atomization energy at 298.15 K (kcal/mol): -1655.3461516761
Atomization enthalpy at 298.15 K (kcal/mol): -1664.236071679
Atomization free energy at 298.15 K (kcal/mol): -1536.605133642