Molecule SMILES: CC#CCC#CC(=O)N
Rotational constants A, B, C (GHz): 4.06783, 0.55468, 0.49113
Dipole moment mu (Debye): 3.6163
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 2158.7026
Zero-point vibrational energy (Hartree): 0.121029
Internal energy at 0 K (Hartree): -400.72685
Internal energy at 298.15 K (Hartree): -400.715773
Enthalpy at 298.15 K (Hartree): -400.714829
Free energy at 298.15 K (Hartree): -400.767637
Heat capacity at 298.15 K (cal/mol K): 35.739
Atomization energy at 0 K (kcal/mol): -1662.3309543551
Atomization energy at 298.15 K (kcal/mol): -1669.6012736291
Atomization enthalpy at 298.15 K (kcal/mol): -1678.491193632
Atomization free energy at 298.15 K (kcal/mol): -1558.4186015001