Molecule SMILES: CC12CC(O1)(C#N)C2N
Rotational constants A, B, C (GHz): 3.08507, 1.34005, 1.10873
Dipole moment mu (Debye): 3.9431
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1117.0071
Zero-point vibrational energy (Hartree): 0.135278
Internal energy at 0 K (Hartree): -417.956175
Internal energy at 298.15 K (Hartree): -417.947671
Enthalpy at 298.15 K (Hartree): -417.946727
Free energy at 298.15 K (Hartree): -417.98891
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1657.287664522
Atomization energy at 298.15 K (kcal/mol): -1667.060489688
Atomization enthalpy at 298.15 K (kcal/mol): -1676.5434056961
Atomization free energy at 298.15 K (kcal/mol): -1541.329021394