Molecule SMILES: CC1(O)CN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.94991, 1.43645, 1.17842
Dipole moment mu (Debye): 2.5554
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1058.8209
Zero-point vibrational energy (Hartree): 0.13496
Internal energy at 0 K (Hartree): -417.967231
Internal energy at 298.15 K (Hartree): -417.958794
Enthalpy at 298.15 K (Hartree): -417.957849
Free energy at 298.15 K (Hartree): -417.999815
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1664.2254040261
Atomization energy at 298.15 K (kcal/mol): -1674.040272295
Atomization enthalpy at 298.15 K (kcal/mol): -1683.522560794
Atomization free energy at 298.15 K (kcal/mol): -1548.1720070391