Molecule SMILES: CC1OC2(CC#N)CC12
Rotational constants A, B, C (GHz): 4.80838, 0.96559, 0.89324
Dipole moment mu (Debye): 3.0101
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1316.529
Zero-point vibrational energy (Hartree): 0.146705
Internal energy at 0 K (Hartree): -401.928374
Internal energy at 298.15 K (Hartree): -401.919743
Enthalpy at 298.15 K (Hartree): -401.918798
Free energy at 298.15 K (Hartree): -401.962001
Heat capacity at 298.15 K (cal/mol K): 32.144
Atomization energy at 0 K (kcal/mol): -1788.4464581571
Atomization energy at 298.15 K (kcal/mol): -1799.028769933
Atomization enthalpy at 298.15 K (kcal/mol): -1809.104054437
Atomization free energy at 298.15 K (kcal/mol): -1666.67017909