Molecule SMILES: COC1CCC1(C)C#N
Rotational constants A, B, C (GHz): 2.36436, 1.20776, 1.06142
Dipole moment mu (Debye): 4.4888
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1264.0373
Zero-point vibrational energy (Hartree): 0.169675
Internal energy at 0 K (Hartree): -403.149408
Internal energy at 298.15 K (Hartree): -403.139689
Enthalpy at 298.15 K (Hartree): -403.138745
Free energy at 298.15 K (Hartree): -403.184057
Heat capacity at 298.15 K (cal/mol K): 35.311
Atomization energy at 0 K (kcal/mol): -1926.8046625491
Atomization energy at 298.15 K (kcal/mol): -1938.4813500211
Atomization enthalpy at 298.15 K (kcal/mol): -1949.743254044
Atomization free energy at 298.15 K (kcal/mol): -1792.298735908