Molecule SMILES: COC12CC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.0627, 1.69218, 1.12548
Dipole moment mu (Debye): 3.9149
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1126.4998
Zero-point vibrational energy (Hartree): 0.147326
Internal energy at 0 K (Hartree): -401.926433
Internal energy at 298.15 K (Hartree): -401.917788
Enthalpy at 298.15 K (Hartree): -401.916844
Free energy at 298.15 K (Hartree): -401.959869
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1787.228463188
Atomization energy at 298.15 K (kcal/mol): -1797.8019898381
Atomization enthalpy at 298.15 K (kcal/mol): -1807.877901851
Atomization free energy at 298.15 K (kcal/mol): -1665.3323299021