Molecule SMILES: CC1CC2(CC#N)OC12
Rotational constants A, B, C (GHz): 4.27035, 0.94473, 0.89977
Dipole moment mu (Debye): 4.8715
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1338.2338
Zero-point vibrational energy (Hartree): 0.14655
Internal energy at 0 K (Hartree): -401.931599
Internal energy at 298.15 K (Hartree): -401.922887
Enthalpy at 298.15 K (Hartree): -401.921943
Free energy at 298.15 K (Hartree): -401.965491
Heat capacity at 298.15 K (cal/mol K): 32.177
Atomization energy at 0 K (kcal/mol): -1790.4701746821
Atomization energy at 298.15 K (kcal/mol): -1801.0016582291
Atomization enthalpy at 298.15 K (kcal/mol): -1811.077570242
Atomization free energy at 298.15 K (kcal/mol): -1668.8601855001