Molecule SMILES: CC12CC1(C#N)C1OC21
Rotational constants A, B, C (GHz): 2.44127, 1.65404, 1.35441
Dipole moment mu (Debye): 4.9425
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 997.1355
Zero-point vibrational energy (Hartree): 0.123816
Internal energy at 0 K (Hartree): -400.709607
Internal energy at 298.15 K (Hartree): -400.701813
Enthalpy at 298.15 K (Hartree): -400.700869
Free energy at 298.15 K (Hartree): -400.741807
Heat capacity at 298.15 K (cal/mol K): 29.706
Atomization energy at 0 K (kcal/mol): -1651.510816668
Atomization energy at 298.15 K (kcal/mol): -1660.8412479891
Atomization enthalpy at 298.15 K (kcal/mol): -1669.731167992
Atomization free energy at 298.15 K (kcal/mol): -1542.2100440301