Molecule SMILES: C#CCC#CC(=O)N
Rotational constants A, B, C (GHz): 6.01601, 0.81756, 0.72365
Dipole moment mu (Debye): 4.0946
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1455.0039
Zero-point vibrational energy (Hartree): 0.09266
Internal energy at 0 K (Hartree): -361.426091
Internal energy at 298.15 K (Hartree): -361.416862
Enthalpy at 298.15 K (Hartree): -361.415918
Free energy at 298.15 K (Hartree): -361.462986
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1377.792645886
Atomization energy at 298.15 K (kcal/mol): -1383.556316051
Atomization enthalpy at 298.15 K (kcal/mol): -1390.667875548
Atomization free energy at 298.15 K (kcal/mol): -1293.93610818