Molecule SMILES: C(CC#CCC#N)C=O
Rotational constants A, B, C (GHz): 5.88198, 0.46084, 0.44537
Dipole moment mu (Debye): 2.5694
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 2306.7325
Zero-point vibrational energy (Hartree): 0.121458
Internal energy at 0 K (Hartree): -400.740927
Internal energy at 298.15 K (Hartree): -400.73083
Enthalpy at 298.15 K (Hartree): -400.729886
Free energy at 298.15 K (Hartree): -400.780075
Heat capacity at 298.15 K (cal/mol K): 33.041
Atomization energy at 0 K (kcal/mol): -1671.1643985481
Atomization energy at 298.15 K (kcal/mol): -1679.0496766421
Atomization enthalpy at 298.15 K (kcal/mol): -1687.939596645
Atomization free energy at 298.15 K (kcal/mol): -1566.2235584421