Molecule SMILES: CC#CC(O)C(=O)C#N
Rotational constants A, B, C (GHz): 1.98244, 1.17703, 0.82687
Dipole moment mu (Debye): 2.5322
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.101
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1374.9572
Zero-point vibrational energy (Hartree): 0.097094
Internal energy at 0 K (Hartree): -436.668811
Internal energy at 298.15 K (Hartree): -436.658707
Enthalpy at 298.15 K (Hartree): -436.657763
Free energy at 298.15 K (Hartree): -436.706399
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1489.5777266551
Atomization energy at 298.15 K (kcal/mol): -1495.680879189
Atomization enthalpy at 298.15 K (kcal/mol): -1503.384807182
Atomization free energy at 298.15 K (kcal/mol): -1396.772910609