Molecule SMILES: O=CCC(CC#C)C#N
Rotational constants A, B, C (GHz): 3.07658, 0.85352, 0.71642
Dipole moment mu (Debye): 3.2778
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1518.3836
Zero-point vibrational energy (Hartree): 0.120893
Internal energy at 0 K (Hartree): -400.733814
Internal energy at 298.15 K (Hartree): -400.72396
Enthalpy at 298.15 K (Hartree): -400.723016
Free energy at 298.15 K (Hartree): -400.769959
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1666.7009270311
Atomization energy at 298.15 K (kcal/mol): -1674.7386898121
Atomization enthalpy at 298.15 K (kcal/mol): -1683.628609815
Atomization free energy at 298.15 K (kcal/mol): -1559.8756773981