Molecule SMILES: CC1(CC#N)OC2CC12
Rotational constants A, B, C (GHz): 3.90124, 1.1161, 1.05085
Dipole moment mu (Debye): 5.2192
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1182.4453
Zero-point vibrational energy (Hartree): 0.146405
Internal energy at 0 K (Hartree): -401.925162
Internal energy at 298.15 K (Hartree): -401.916655
Enthalpy at 298.15 K (Hartree): -401.915711
Free energy at 298.15 K (Hartree): -401.958318
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1786.430899249
Atomization energy at 298.15 K (kcal/mol): -1797.091022141
Atomization enthalpy at 298.15 K (kcal/mol): -1807.166934154
Atomization free energy at 298.15 K (kcal/mol): -1664.3590634431