Molecule SMILES: OC1CC2C(C#N)C12O
Rotational constants A, B, C (GHz): 2.21887, 1.59417, 1.37237
Dipole moment mu (Debye): 3.0596
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1006.8407
Zero-point vibrational energy (Hartree): 0.123832
Internal energy at 0 K (Hartree): -437.863767
Internal energy at 298.15 K (Hartree): -437.855521
Enthalpy at 298.15 K (Hartree): -437.854577
Free energy at 298.15 K (Hartree): -437.896255
Heat capacity at 298.15 K (cal/mol K): 31.531
Atomization energy at 0 K (kcal/mol): -1611.5717513451
Atomization energy at 298.15 K (kcal/mol): -1620.6179210891
Atomization enthalpy at 298.15 K (kcal/mol): -1629.507841092
Atomization free energy at 298.15 K (kcal/mol): -1502.1956776271