Molecule SMILES: COC1CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.28045, 1.59281, 1.15959
Dipole moment mu (Debye): 4.6192
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1110.6885
Zero-point vibrational energy (Hartree): 0.147559
Internal energy at 0 K (Hartree): -401.921057
Internal energy at 298.15 K (Hartree): -401.912539
Enthalpy at 298.15 K (Hartree): -401.911595
Free energy at 298.15 K (Hartree): -401.95453
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1783.8549748041
Atomization energy at 298.15 K (kcal/mol): -1794.508195097
Atomization enthalpy at 298.15 K (kcal/mol): -1804.58410711
Atomization free energy at 298.15 K (kcal/mol): -1661.9820593511