Molecule SMILES: CC12CCC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.30167, 1.52141, 1.45517
Dipole moment mu (Debye): 4.6298
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1037.0211
Zero-point vibrational energy (Hartree): 0.147165
Internal energy at 0 K (Hartree): -401.934931
Internal energy at 298.15 K (Hartree): -401.926488
Enthalpy at 298.15 K (Hartree): -401.925544
Free energy at 298.15 K (Hartree): -401.967987
Heat capacity at 298.15 K (cal/mol K): 31.716
Atomization energy at 0 K (kcal/mol): -1792.5610346701
Atomization energy at 298.15 K (kcal/mol): -1803.2613181381
Atomization enthalpy at 298.15 K (kcal/mol): -1813.337230151
Atomization free energy at 298.15 K (kcal/mol): -1670.4264479641