Molecule SMILES: CC1OC2C(CC12)C#N
Rotational constants A, B, C (GHz): 4.39026, 1.03515, 0.9628
Dipole moment mu (Debye): 4.4763
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1246.569
Zero-point vibrational energy (Hartree): 0.148098
Internal energy at 0 K (Hartree): -401.934438
Internal energy at 298.15 K (Hartree): -401.926289
Enthalpy at 298.15 K (Hartree): -401.925344
Free energy at 298.15 K (Hartree): -401.967542
Heat capacity at 298.15 K (cal/mol K): 30.673
Atomization energy at 0 K (kcal/mol): -1792.2516727331
Atomization energy at 298.15 K (kcal/mol): -1803.136443847
Atomization enthalpy at 298.15 K (kcal/mol): -1813.211728351
Atomization free energy at 298.15 K (kcal/mol): -1670.147206459