Molecule SMILES: CC(C)C(O)(C=O)C#N
Rotational constants A, B, C (GHz): 1.8101, 1.45202, 1.33985
Dipole moment mu (Debye): 4.4177
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1130.2641
Zero-point vibrational energy (Hartree): 0.143283
Internal energy at 0 K (Hartree): -439.102141
Internal energy at 298.15 K (Hartree): -439.091682
Enthalpy at 298.15 K (Hartree): -439.090738
Free energy at 298.15 K (Hartree): -439.13742
Heat capacity at 298.15 K (cal/mol K): 37.042
Atomization energy at 0 K (kcal/mol): -1760.8109617971
Atomization energy at 298.15 K (kcal/mol): -1770.245559612
Atomization enthalpy at 298.15 K (kcal/mol): -1780.321471625
Atomization free energy at 298.15 K (kcal/mol): -1639.815303926