Molecule SMILES: C#CCC#CCNC=O
Rotational constants A, B, C (GHz): 5.60477, 0.51682, 0.49673
Dipole moment mu (Debye): 3.2874
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 2123.3105
Zero-point vibrational energy (Hartree): 0.121714
Internal energy at 0 K (Hartree): -400.704333
Internal energy at 298.15 K (Hartree): -400.694202
Enthalpy at 298.15 K (Hartree): -400.693258
Free energy at 298.15 K (Hartree): -400.742879
Heat capacity at 298.15 K (cal/mol K): 34.186
Atomization energy at 0 K (kcal/mol): -1648.201334202
Atomization energy at 298.15 K (kcal/mol): -1656.06527699
Atomization enthalpy at 298.15 K (kcal/mol): -1664.955196993
Atomization free energy at 298.15 K (kcal/mol): -1542.8827336781