Molecule SMILES: CC12CC(O1)C(C2)C#N
Rotational constants A, B, C (GHz): 3.81288, 1.1922, 1.12704
Dipole moment mu (Debye): 3.2469
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1129.693
Zero-point vibrational energy (Hartree): 0.148589
Internal energy at 0 K (Hartree): -401.955236
Internal energy at 298.15 K (Hartree): -401.947397
Enthalpy at 298.15 K (Hartree): -401.946453
Free energy at 298.15 K (Hartree): -401.987449
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1805.3026049151
Atomization energy at 298.15 K (kcal/mol): -1816.3819038191
Atomization enthalpy at 298.15 K (kcal/mol): -1826.457815832
Atomization free energy at 298.15 K (kcal/mol): -1682.6390281221