Molecule SMILES: CC12OCCC1C2C#N
Rotational constants A, B, C (GHz): 2.33319, 1.63404, 1.32884
Dipole moment mu (Debye): 4.4687
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1044.8252
Zero-point vibrational energy (Hartree): 0.148364
Internal energy at 0 K (Hartree): -401.961415
Internal energy at 298.15 K (Hartree): -401.953141
Enthalpy at 298.15 K (Hartree): -401.952197
Free energy at 298.15 K (Hartree): -401.994156
Heat capacity at 298.15 K (cal/mol K): 31.219
Atomization energy at 0 K (kcal/mol): -1809.1799830261
Atomization energy at 298.15 K (kcal/mol): -1819.9863155151
Atomization enthalpy at 298.15 K (kcal/mol): -1830.062227528
Atomization free energy at 298.15 K (kcal/mol): -1686.847730985