Molecule SMILES: C#CCC(=O)OCC#N
Rotational constants A, B, C (GHz): 7.49646, 0.65507, 0.60692
Dipole moment mu (Debye): 2.3315
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1694.8275
Zero-point vibrational energy (Hartree): 0.097615
Internal energy at 0 K (Hartree): -436.68534
Internal energy at 298.15 K (Hartree): -436.675871
Enthalpy at 298.15 K (Hartree): -436.674926
Free energy at 298.15 K (Hartree): -436.721887
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1499.9498229161
Atomization energy at 298.15 K (kcal/mol): -1506.451443665
Atomization enthalpy at 298.15 K (kcal/mol): -1514.154744149
Atomization free energy at 298.15 K (kcal/mol): -1406.491770001