Molecule SMILES: CC1C(COC1=O)C#N
Rotational constants A, B, C (GHz): 2.97757, 1.27376, 0.94352
Dipole moment mu (Debye): 1.1968
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1182.5967
Zero-point vibrational energy (Hartree): 0.124897
Internal energy at 0 K (Hartree): -437.94978
Internal energy at 298.15 K (Hartree): -437.941463
Enthalpy at 298.15 K (Hartree): -437.940519
Free energy at 298.15 K (Hartree): -437.983093
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1665.545682962
Atomization energy at 298.15 K (kcal/mol): -1674.547299567
Atomization enthalpy at 298.15 K (kcal/mol): -1683.4372195701
Atomization free energy at 298.15 K (kcal/mol): -1556.687304169