Molecule SMILES: CC12CC(O1)C2(O)C#N
Rotational constants A, B, C (GHz): 2.49012, 1.49969, 1.45302
Dipole moment mu (Debye): 3.5248
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 995.6991
Zero-point vibrational energy (Hartree): 0.122459
Internal energy at 0 K (Hartree): -437.832886
Internal energy at 298.15 K (Hartree): -437.824731
Enthalpy at 298.15 K (Hartree): -437.823787
Free energy at 298.15 K (Hartree): -437.865257
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1592.193645916
Atomization energy at 298.15 K (kcal/mol): -1601.296918979
Atomization enthalpy at 298.15 K (kcal/mol): -1610.186838982
Atomization free energy at 298.15 K (kcal/mol): -1482.744153645