Molecule SMILES: C#CCC(=O)C(=O)N
Rotational constants A, B, C (GHz): 5.28208, 1.19206, 0.97823
Dipole moment mu (Debye): 1.6085
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1102.9574
Zero-point vibrational energy (Hartree): 0.092616
Internal energy at 0 K (Hartree): -398.612499
Internal energy at 298.15 K (Hartree): -398.603934
Enthalpy at 298.15 K (Hartree): -398.60299
Free energy at 298.15 K (Hartree): -398.64636
Heat capacity at 298.15 K (cal/mol K): 29.95
Atomization energy at 0 K (kcal/mol): -1358.089490795
Atomization energy at 298.15 K (kcal/mol): -1364.269199427
Atomization enthalpy at 298.15 K (kcal/mol): -1371.380758924
Atomization free energy at 298.15 K (kcal/mol): -1272.073067111