Molecule SMILES: C(C#CC=O)C(=O)C#N
Rotational constants A, B, C (GHz): 8.08516, 0.56236, 0.52747
Dipole moment mu (Debye): 0.6514
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.1068
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1878.4009
Zero-point vibrational energy (Hartree): 0.073824
Internal energy at 0 K (Hartree): -435.472064
Internal energy at 298.15 K (Hartree): -435.462668
Enthalpy at 298.15 K (Hartree): -435.461723
Free energy at 298.15 K (Hartree): -435.508728
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1366.4598333461
Atomization energy at 298.15 K (kcal/mol): -1371.230156764
Atomization enthalpy at 298.15 K (kcal/mol): -1377.747465238
Atomization free energy at 298.15 K (kcal/mol): -1286.4461607561