Molecule SMILES: CC1CC(C)(O)C1C#N
Rotational constants A, B, C (GHz): 2.01539, 1.60658, 1.16244
Dipole moment mu (Debye): 5.3521
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1159.492
Zero-point vibrational energy (Hartree): 0.169055
Internal energy at 0 K (Hartree): -403.163013
Internal energy at 298.15 K (Hartree): -403.153288
Enthalpy at 298.15 K (Hartree): -403.152344
Free energy at 298.15 K (Hartree): -403.197038
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -1935.341922494
Atomization energy at 298.15 K (kcal/mol): -1947.014844912
Atomization enthalpy at 298.15 K (kcal/mol): -1958.276748935
Atomization free energy at 298.15 K (kcal/mol): -1800.4444302371