Molecule SMILES: OC1CC(C#N)C11CN1
Rotational constants A, B, C (GHz): 2.50422, 1.38164, 1.06469
Dipole moment mu (Debye): 3.5682
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1139.1268
Zero-point vibrational energy (Hartree): 0.136432
Internal energy at 0 K (Hartree): -417.978642
Internal energy at 298.15 K (Hartree): -417.97027
Enthalpy at 298.15 K (Hartree): -417.969326
Free energy at 298.15 K (Hartree): -418.01183
Heat capacity at 298.15 K (cal/mol K): 31.477
Atomization energy at 0 K (kcal/mol): -1671.385909225
Atomization energy at 298.15 K (kcal/mol): -1681.241565579
Atomization enthalpy at 298.15 K (kcal/mol): -1690.724481587
Atomization free energy at 298.15 K (kcal/mol): -1555.711527674