Molecule SMILES: C#CCNCC(=O)C#C
Rotational constants A, B, C (GHz): 5.92726, 0.66956, 0.63946
Dipole moment mu (Debye): 2.6208
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1688.427
Zero-point vibrational energy (Hartree): 0.120511
Internal energy at 0 K (Hartree): -400.671955
Internal energy at 298.15 K (Hartree): -400.662017
Enthalpy at 298.15 K (Hartree): -400.661073
Free energy at 298.15 K (Hartree): -400.707961
Heat capacity at 298.15 K (cal/mol K): 34.802
Atomization energy at 0 K (kcal/mol): -1627.8838478
Atomization energy at 298.15 K (kcal/mol): -1635.868899825
Atomization enthalpy at 298.15 K (kcal/mol): -1644.758819828
Atomization free energy at 298.15 K (kcal/mol): -1520.971374416