Molecule SMILES: CC1C2CC(C#N)C1O2
Rotational constants A, B, C (GHz): 2.68802, 1.5384, 1.2677
Dipole moment mu (Debye): 2.935
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1037.983
Zero-point vibrational energy (Hartree): 0.149443
Internal energy at 0 K (Hartree): -401.945664
Internal energy at 298.15 K (Hartree): -401.937995
Enthalpy at 298.15 K (Hartree): -401.937051
Free energy at 298.15 K (Hartree): -401.977695
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1799.2960887671
Atomization energy at 298.15 K (kcal/mol): -1810.4820642011
Atomization enthalpy at 298.15 K (kcal/mol): -1820.557976214
Atomization free energy at 298.15 K (kcal/mol): -1676.5183053361