Molecule SMILES: CC1CC(CO)C1C#N
Rotational constants A, B, C (GHz): 2.32229, 1.22635, 0.91324
Dipole moment mu (Debye): 2.7404
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1324.7978
Zero-point vibrational energy (Hartree): 0.170297
Internal energy at 0 K (Hartree): -403.153855
Internal energy at 298.15 K (Hartree): -403.144119
Enthalpy at 298.15 K (Hartree): -403.143174
Free energy at 298.15 K (Hartree): -403.188828
Heat capacity at 298.15 K (cal/mol K): 35.251
Atomization energy at 0 K (kcal/mol): -1929.5951950721
Atomization energy at 298.15 K (kcal/mol): -1941.2612148911
Atomization enthalpy at 298.15 K (kcal/mol): -1952.522491405
Atomization free energy at 298.15 K (kcal/mol): -1795.2925813471