Molecule SMILES: CC1OCC1CCC#N
Rotational constants A, B, C (GHz): 3.60696, 0.75828, 0.6769
Dipole moment mu (Debye): 3.4176
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1650.6287
Zero-point vibrational energy (Hartree): 0.170333
Internal energy at 0 K (Hartree): -403.150573
Internal energy at 298.15 K (Hartree): -403.140957
Enthalpy at 298.15 K (Hartree): -403.140013
Free energy at 298.15 K (Hartree): -403.186381
Heat capacity at 298.15 K (cal/mol K): 34.05
Atomization energy at 0 K (kcal/mol): -1927.5357105341
Atomization energy at 298.15 K (kcal/mol): -1939.2770314331
Atomization enthalpy at 298.15 K (kcal/mol): -1950.538935456
Atomization free energy at 298.15 K (kcal/mol): -1793.757066824