Molecule SMILES: CC(O)CC#CC#N
Rotational constants A, B, C (GHz): 7.21146, 0.75747, 0.70741
Dipole moment mu (Debye): 6.3619
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1522.5921
Zero-point vibrational energy (Hartree): 0.117059
Internal energy at 0 K (Hartree): -362.653537
Internal energy at 298.15 K (Hartree): -362.644638
Enthalpy at 298.15 K (Hartree): -362.643694
Free energy at 298.15 K (Hartree): -362.687592
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1520.174437986
Atomization energy at 298.15 K (kcal/mol): -1527.922291609
Atomization enthalpy at 298.15 K (kcal/mol): -1536.219843116
Atomization free energy at 298.15 K (kcal/mol): -1421.164812948