Molecule SMILES: CC(=O)NCC#CC#N
Rotational constants A, B, C (GHz): 4.66956, 0.57334, 0.55131
Dipole moment mu (Debye): 4.736
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1932.1502
Zero-point vibrational energy (Hartree): 0.111019
Internal energy at 0 K (Hartree): -416.827737
Internal energy at 298.15 K (Hartree): -416.817911
Enthalpy at 298.15 K (Hartree): -416.816967
Free energy at 298.15 K (Hartree): -416.86485
Heat capacity at 298.15 K (cal/mol K): 32.795
Atomization energy at 0 K (kcal/mol): -1577.0342834941
Atomization energy at 298.15 K (kcal/mol): -1584.200436274
Atomization enthalpy at 298.15 K (kcal/mol): -1592.497360272
Atomization free energy at 298.15 K (kcal/mol): -1477.19383654