Molecule SMILES: C#CC(=O)COCC#N
Rotational constants A, B, C (GHz): 6.47473, 0.63205, 0.58002
Dipole moment mu (Debye): 6.7068
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): -0.0721
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1757.0953
Zero-point vibrational energy (Hartree): 0.096987
Internal energy at 0 K (Hartree): -436.646499
Internal energy at 298.15 K (Hartree): -436.636942
Enthalpy at 298.15 K (Hartree): -436.635998
Free energy at 298.15 K (Hartree): -436.682531
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1475.5767458471
Atomization energy at 298.15 K (kcal/mol): -1482.023145804
Atomization enthalpy at 298.15 K (kcal/mol): -1489.727073797
Atomization free energy at 298.15 K (kcal/mol): -1381.795525797