Molecule SMILES: CCOC1CCC1C#N
Rotational constants A, B, C (GHz): 2.4916, 1.1001, 0.84294
Dipole moment mu (Debye): 4.867
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1426.8075
Zero-point vibrational energy (Hartree): 0.170171
Internal energy at 0 K (Hartree): -403.149546
Internal energy at 298.15 K (Hartree): -403.139971
Enthalpy at 298.15 K (Hartree): -403.139027
Free energy at 298.15 K (Hartree): -403.184873
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -1926.8912587911
Atomization energy at 298.15 K (kcal/mol): -1938.658307559
Atomization enthalpy at 298.15 K (kcal/mol): -1949.920211582
Atomization free energy at 298.15 K (kcal/mol): -1792.810783252