Molecule SMILES: CC1(CCC1)OCC#N
Rotational constants A, B, C (GHz): 2.81368, 1.1564, 1.01571
Dipole moment mu (Debye): 3.1569
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1257.9344
Zero-point vibrational energy (Hartree): 0.169791
Internal energy at 0 K (Hartree): -403.143866
Internal energy at 298.15 K (Hartree): -403.134562
Enthalpy at 298.15 K (Hartree): -403.133618
Free energy at 298.15 K (Hartree): -403.178464
Heat capacity at 298.15 K (cal/mol K): 34.629
Atomization energy at 0 K (kcal/mol): -1923.3270076711
Atomization energy at 298.15 K (kcal/mol): -1935.2641113781
Atomization enthalpy at 298.15 K (kcal/mol): -1946.526015401
Atomization free energy at 298.15 K (kcal/mol): -1788.7890780711