Molecule SMILES: C(=O)C#CC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.17536, 0.73473, 0.64087
Dipole moment mu (Debye): 3.544
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.1071
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 1607.5181
Zero-point vibrational energy (Hartree): 0.074585
Internal energy at 0 K (Hartree): -472.633981
Internal energy at 298.15 K (Hartree): -472.624647
Enthalpy at 298.15 K (Hartree): -472.623703
Free energy at 298.15 K (Hartree): -472.669784
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1331.3883553361
Atomization energy at 298.15 K (kcal/mol): -1336.196956803
Atomization enthalpy at 298.15 K (kcal/mol): -1342.714892786
Atomization free energy at 298.15 K (kcal/mol): -1250.578373825