Molecule SMILES: CC1(O)C(=O)CC11CN1
Rotational constants A, B, C (GHz): 2.36001, 1.54627, 1.30612
Dipole moment mu (Debye): 2.0597
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1056.4818
Zero-point vibrational energy (Hartree): 0.14533
Internal energy at 0 K (Hartree): -439.061339
Internal energy at 298.15 K (Hartree): -439.052198
Enthalpy at 298.15 K (Hartree): -439.051254
Free energy at 298.15 K (Hartree): -439.09499
Heat capacity at 298.15 K (cal/mol K): 34.096
Atomization energy at 0 K (kcal/mol): -1735.207339579
Atomization energy at 298.15 K (kcal/mol): -1745.468994256
Atomization enthalpy at 298.15 K (kcal/mol): -1755.544906269
Atomization free energy at 298.15 K (kcal/mol): -1613.190097056