Molecule SMILES: CC(CO)C#CC#N
Rotational constants A, B, C (GHz): 6.13449, 0.78194, 0.71334
Dipole moment mu (Debye): 5.0312
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1488.3794
Zero-point vibrational energy (Hartree): 0.117406
Internal energy at 0 K (Hartree): -362.649921
Internal energy at 298.15 K (Hartree): -362.640888
Enthalpy at 298.15 K (Hartree): -362.639944
Free energy at 298.15 K (Hartree): -362.684048
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1517.9053654421
Atomization energy at 298.15 K (kcal/mol): -1525.569132859
Atomization enthalpy at 298.15 K (kcal/mol): -1533.866684366
Atomization free energy at 298.15 K (kcal/mol): -1418.940921052