Molecule SMILES: C(C=O)C#CC(=O)C#N
Rotational constants A, B, C (GHz): 3.62461, 0.64588, 0.56478
Dipole moment mu (Debye): 3.3753
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): -0.1171
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1791.9456
Zero-point vibrational energy (Hartree): 0.073971
Internal energy at 0 K (Hartree): -435.472971
Internal energy at 298.15 K (Hartree): -435.463693
Enthalpy at 298.15 K (Hartree): -435.462749
Free energy at 298.15 K (Hartree): -435.509934
Heat capacity at 298.15 K (cal/mol K): 29.794
Atomization energy at 0 K (kcal/mol): -1367.028984009
Atomization energy at 298.15 K (kcal/mol): -1371.8733534891
Atomization enthalpy at 298.15 K (kcal/mol): -1378.391289472
Atomization free energy at 298.15 K (kcal/mol): -1287.20293661