Molecule SMILES: OC(CC1CC1)C1CN1
Rotational constants A, B, C (GHz): 4.40697, 0.79536, 0.75514
Dipole moment mu (Debye): 3.1953
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1584.1966
Zero-point vibrational energy (Hartree): 0.194446
Internal energy at 0 K (Hartree): -404.3043
Internal energy at 298.15 K (Hartree): -404.294757
Enthalpy at 298.15 K (Hartree): -404.293813
Free energy at 298.15 K (Hartree): -404.339212
Heat capacity at 298.15 K (cal/mol K): 35.79
Atomization energy at 0 K (kcal/mol): -2023.6581666631
Atomization energy at 298.15 K (kcal/mol): -2037.222401207
Atomization enthalpy at 298.15 K (kcal/mol): -2049.67029724
Atomization free energy at 298.15 K (kcal/mol): -1875.9463131171