Molecule SMILES: C#CC(=O)OCCC#N
Rotational constants A, B, C (GHz): 6.27119, 0.63486, 0.58066
Dipole moment mu (Debye): 4.4578
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2946
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1752.9834
Zero-point vibrational energy (Hartree): 0.098373
Internal energy at 0 K (Hartree): -436.687966
Internal energy at 298.15 K (Hartree): -436.678619
Enthalpy at 298.15 K (Hartree): -436.677675
Free energy at 298.15 K (Hartree): -436.7239
Heat capacity at 298.15 K (cal/mol K): 31.392
Atomization energy at 0 K (kcal/mol): -1501.5976615501
Atomization energy at 298.15 K (kcal/mol): -1508.175838397
Atomization enthalpy at 298.15 K (kcal/mol): -1515.87976639
Atomization free energy at 298.15 K (kcal/mol): -1407.754945618