Molecule SMILES: CC(C)C(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.12444, 1.05064, 0.88101
Dipole moment mu (Debye): 4.1223
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.1313
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 1321.8961
Zero-point vibrational energy (Hartree): 0.120728
Internal energy at 0 K (Hartree): -437.917798
Internal energy at 298.15 K (Hartree): -437.907795
Enthalpy at 298.15 K (Hartree): -437.906851
Free energy at 298.15 K (Hartree): -437.95378
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -1645.4766901241
Atomization energy at 298.15 K (kcal/mol): -1653.4203265551
Atomization enthalpy at 298.15 K (kcal/mol): -1662.3102465581
Atomization free energy at 298.15 K (kcal/mol): -1538.293132852