Molecule SMILES: OCC1CC1CCC#N
Rotational constants A, B, C (GHz): 4.01882, 0.62179, 0.57259
Dipole moment mu (Debye): 3.2402
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1892.9995
Zero-point vibrational energy (Hartree): 0.170079
Internal energy at 0 K (Hartree): -403.145347
Internal energy at 298.15 K (Hartree): -403.135296
Enthalpy at 298.15 K (Hartree): -403.134351
Free energy at 298.15 K (Hartree): -403.181636
Heat capacity at 298.15 K (cal/mol K): 35.477
Atomization energy at 0 K (kcal/mol): -1924.2563485001
Atomization energy at 298.15 K (kcal/mol): -1935.7247029841
Atomization enthalpy at 298.15 K (kcal/mol): -1946.985979498
Atomization free energy at 298.15 K (kcal/mol): -1790.7795366191