Molecule SMILES: C(C#CC#N)C(=O)C=O
Rotational constants A, B, C (GHz): 6.67305, 0.60495, 0.55653
Dipole moment mu (Debye): 4.5271
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.1219
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 1786.6552
Zero-point vibrational energy (Hartree): 0.074429
Internal energy at 0 K (Hartree): -435.483972
Internal energy at 298.15 K (Hartree): -435.474987
Enthalpy at 298.15 K (Hartree): -435.474042
Free energy at 298.15 K (Hartree): -435.519496
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1373.9322105181
Atomization energy at 298.15 K (kcal/mol): -1378.960440135
Atomization enthalpy at 298.15 K (kcal/mol): -1385.477748609
Atomization free energy at 298.15 K (kcal/mol): -1293.203177668