Molecule SMILES: CC(CC#N)OC1CC1
Rotational constants A, B, C (GHz): 1.95711, 1.30138, 0.86655
Dipole moment mu (Debye): 4.1482
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1379.4071
Zero-point vibrational energy (Hartree): 0.168952
Internal energy at 0 K (Hartree): -403.1457
Internal energy at 298.15 K (Hartree): -403.135829
Enthalpy at 298.15 K (Hartree): -403.134885
Free energy at 298.15 K (Hartree): -403.181745
Heat capacity at 298.15 K (cal/mol K): 35.449
Atomization energy at 0 K (kcal/mol): -1924.477859177
Atomization energy at 298.15 K (kcal/mol): -1936.059165281
Atomization enthalpy at 298.15 K (kcal/mol): -1947.321069304
Atomization free energy at 298.15 K (kcal/mol): -1790.8479351