Molecule SMILES: OC1C2CC2(O)C11CN1
Rotational constants A, B, C (GHz): 2.11596, 1.78878, 1.29308
Dipole moment mu (Debye): 0.6647
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1038.2569
Zero-point vibrational energy (Hartree): 0.146996
Internal energy at 0 K (Hartree): -439.013717
Internal energy at 298.15 K (Hartree): -439.005308
Enthalpy at 298.15 K (Hartree): -439.004364
Free energy at 298.15 K (Hartree): -439.046259
Heat capacity at 298.15 K (cal/mol K): 32.929
Atomization energy at 0 K (kcal/mol): -1705.3241059811
Atomization energy at 298.15 K (kcal/mol): -1716.045097246
Atomization enthalpy at 298.15 K (kcal/mol): -1726.121009259
Atomization free energy at 298.15 K (kcal/mol): -1582.610955977