Molecule SMILES: CC(O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.38757, 1.96535, 1.51781
Dipole moment mu (Debye): 4.0336
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 914.0241
Zero-point vibrational energy (Hartree): 0.129549
Internal energy at 0 K (Hartree): -379.904114
Internal energy at 298.15 K (Hartree): -379.895642
Enthalpy at 298.15 K (Hartree): -379.894698
Free energy at 298.15 K (Hartree): -379.937079
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1528.466969421
Atomization energy at 298.15 K (kcal/mol): -1537.370694622
Atomization enthalpy at 298.15 K (kcal/mol): -1546.261242134
Atomization free energy at 298.15 K (kcal/mol): -1421.779771768