Molecule SMILES: CC(O)(C#N)C#CC#N
Rotational constants A, B, C (GHz): 3.09417, 0.82011, 0.74382
Dipole moment mu (Debye): 3.1987
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.3129
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1481.5179
Zero-point vibrational energy (Hartree): 0.086877
Internal energy at 0 K (Hartree): -415.592533
Internal energy at 298.15 K (Hartree): -415.583257
Enthalpy at 298.15 K (Hartree): -415.582312
Free energy at 298.15 K (Hartree): -415.627014
Heat capacity at 298.15 K (cal/mol K): 32.345
Atomization energy at 0 K (kcal/mol): -1429.784276572
Atomization energy at 298.15 K (kcal/mol): -1435.518453814
Atomization enthalpy at 298.15 K (kcal/mol): -1442.628758293
Atomization free energy at 298.15 K (kcal/mol): -1341.663187702