Molecule SMILES: OC1(CC1)C1CC2CN12
Rotational constants A, B, C (GHz): 3.41778, 1.23412, 1.16192
Dipole moment mu (Debye): 0.2881
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1150.5811
Zero-point vibrational energy (Hartree): 0.171309
Internal energy at 0 K (Hartree): -403.077718
Internal energy at 298.15 K (Hartree): -403.069478
Enthalpy at 298.15 K (Hartree): -403.068534
Free energy at 298.15 K (Hartree): -403.110606
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1881.8185423391
Atomization energy at 298.15 K (kcal/mol): -1894.423315622
Atomization enthalpy at 298.15 K (kcal/mol): -1905.685219645
Atomization free energy at 298.15 K (kcal/mol): -1746.207572349