Molecule SMILES: C(=O)C#CC#CC(=O)N
Rotational constants A, B, C (GHz): 9.19742, 0.44844, 0.43515
Dipole moment mu (Debye): 4.1603
Isotropic polarizability alpha (Bohr^3): 91.25
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0976
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 2299.2679
Zero-point vibrational energy (Hartree): 0.075005
Internal energy at 0 K (Hartree): -435.467491
Internal energy at 298.15 K (Hartree): -435.45786
Enthalpy at 298.15 K (Hartree): -435.456915
Free energy at 298.15 K (Hartree): -435.504073
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1363.590234689
Atomization energy at 298.15 K (kcal/mol): -1368.2130934921
Atomization enthalpy at 298.15 K (kcal/mol): -1374.730401966
Atomization free energy at 298.15 K (kcal/mol): -1283.5251063611