Molecule SMILES: CC1(CN1)C(O)C1CN1
Rotational constants A, B, C (GHz): 2.92832, 1.23265, 1.05839
Dipole moment mu (Debye): 2.9276
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1224.5281
Zero-point vibrational energy (Hartree): 0.183293
Internal energy at 0 K (Hartree): -420.352189
Internal energy at 298.15 K (Hartree): -420.343105
Enthalpy at 298.15 K (Hartree): -420.342161
Free energy at 298.15 K (Hartree): -420.386185
Heat capacity at 298.15 K (cal/mol K): 34.907
Atomization energy at 0 K (kcal/mol): -1905.1047738201
Atomization energy at 298.15 K (kcal/mol): -1918.067854742
Atomization enthalpy at 298.15 K (kcal/mol): -1929.92275477
Atomization free energy at 298.15 K (kcal/mol): -1763.195495997