Molecule SMILES: COC1(CC1C)C#N
Rotational constants A, B, C (GHz): 2.65713, 1.81921, 1.33207
Dipole moment mu (Debye): 3.7136
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 984.9807
Zero-point vibrational energy (Hartree): 0.140381
Internal energy at 0 K (Hartree): -363.854395
Internal energy at 298.15 K (Hartree): -363.84561
Enthalpy at 298.15 K (Hartree): -363.844666
Free energy at 298.15 K (Hartree): -363.887532
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1645.8720207941
Atomization energy at 298.15 K (kcal/mol): -1655.468515931
Atomization enthalpy at 298.15 K (kcal/mol): -1664.952059448
Atomization free energy at 298.15 K (kcal/mol): -1532.915380722